Benzyl Isothiocyanate 苄基异硫氰酸酯

CAS 622-78-6 MFCD00004819

化学结构图

622-78-6
SMILES:

化学属性

Mol. FormulaC6H5CH2NCS
Mol. Weight149
Boiling Point242-260
TSCAT
Density1.125
Refractive index1.6020 to 1.6050
Flash Point>110°(230°F)
Melting Point41 °C

别名和识别编码

Chemical NameBenzyl Isothiocyanate
CAS Number622-78-6
Alfabeta NameBENZYLISOTHIOCYANATE
MDL NumberMFCD00004819
Synonym (isothiocyanatomethyl)benzene 2-Isothiocyanatotoluol AB 2 BENZYL ISOTHIOCYANATE Benzyl Mustard Oil Benzyl mustard oil Benzyl mustard oil, Isothiocyanotaomethylbenzene Benzyl-isothiocyanate Benzylisothiocyanate Isothiocyanic Acid Benzyl Ester Phenylmethyl isothiocyanate Toluene, α-isothiocyanato- Tromacaps Tromalyt Urogran benzene, (isothiocyanatomethyl)- benzene,(isothiocyanatomethyl)- benzyl isorhodanate benzyl isorhodanide benzyl isothiocyanate benzylmustardoil isothiocyanatomethyl-Benzene {} {} {} {} {uni_hamburg} 异硫代氰氧基甲基苯 苄芥子油 异硫氰酸苄酯 異硫氰化苄基 異硫氰酸苄酯 苄基异硫氰酸酯
EC Number210-753-9
Beilstein Registry Number386135
PubChem Substance ID87571599
Reaxys-RN386135
Chemical Name Translation苄基异硫氰酸酯
Wiswesser Line NotationSCN1R
LabNetwork Molecule IDLN00010127
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; 1fragment
  • Sulfur & Selenium Compounds
  • {SNA} Allium cepa (Onion),
  • Pharmaceuticals
  • {SA} A-B, Alphabetical Listings, Flavors and Fragrances
  • Intermediates & Fine Chemicals
  • {SNA} Allium cepa (Onion), Armoracia rusticana (Horseradish), Building Blocks, Cell Biology, Chemical Synthesis, Nutrition Research, Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb), Sulfur Compounds, Thiocyanates/Isothiocyanates
  • {SNA} A-B, Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances
  • {SNA} Allium cepa (Onion), Armoracia rusticana (Horseradish), Building Blocks, Chemical Synthesis, Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb),

产品应用

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相关文献及参考

  • Short: IV/20A
  • Kubinyi, H., et al.: J. Cancer Res. Clin. Oncol., 116, 529 (1990),
  • Short: III/38B
  • Short: IV/20C
  • Short: EINECS
  • Sahu, R.P., et al.: Carcinogenesis, 30, 1744 (2009),
  • Used in a synthesis of 2-phenylpyrimidine-4-thiones from Benzoyl­acetonitrile, A14473: Synthesis, 775 (1989).
  • Sheridan, R., et al.: J. Med. Chem., 50, 3173 (2007),

安全信息

Warnings MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
Signal word Danger
GHS Symbol
WGK Germany3
Safety Statements
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾;
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后,立即用大量水冲洗并征求医生意见;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时,立即求医(可能时出示标签);
Risk Statements
  • R20/21/22 Harmful by inhalation, in contact with skin and if swallowed 吸入、皮肤接触和不慎吞咽有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R42/43
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西,喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P284 Wear respiratory protection.? 佩戴呼吸保护装置。
  • P301+P312+P330
  • P302+P350
  • P302+P352+P333+P313+P362+P364
  • P304+P340+P312
  • P305+P351+P338
  • P337+P313
  • P342+P311
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled 吸入可能导致过敏或哮喘症状或呼吸困难
  • H302+H312+H332
  • H302+H332
  • H332 Harmful if inhaled 吸入有害
  • H312 Harmful in contact with skin 皮肤接触有害
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSNX8250000
Packing GroupIII
UN Number 2810 3082 3334 UN2922
Storage condition Moisture Sensitive 2-8°C
Hazard Codes 9
Hazard Class9
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 100 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 21,121,1971

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 150 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 5,505,1955

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 100 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 16,870,1966

TYPE OF TEST            : Cytogenetic analysis
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 300 ug/L
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   33,31,1995

TYPE OF TEST            : Mutation test systems - not otherwise specified
ROUTE OF EXPOSURE       : Administration onto the skin
TEST SYSTEM             : Mammal - species unspecified
DOSE/DURATION           : 800 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 300,111,1993

TYPE OF TEST            : DNA damage
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 1 mg/L
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   33,31,1995

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 150 ug/plate
REFERENCE :
   ABCHA6 Agricultural and Biological Chemistry.  (Maruzen Co. Ltd., POB 5050,
   Tokyo International, Tokyo 100-31, Japan)  V.25-    1961-
   Volume(issue)/page/year: 44,3017,1980

TYPE OF TEST            : Cytogenetic analysis
ROUTE OF EXPOSURE       : Administration onto the skin
TEST SYSTEM             : Mammal - species unspecified
DOSE/DURATION           : 800 ug/L
REFERENCE :
   MUREAV M

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 300 ug/L
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   33,31,1995

其他信息

  • 急性毒性:腹腔- 大鼠 LDL0: 100 毫克/ 公斤; 腹腔- 小鼠 LDL0: 100 毫克/ 公斤
  • 灭火剂:雾状水、二氧化碳、干粉; 禁用酸碱灭火剂
  • 可燃性危险特性:明火、高热、氧化剂易燃; 高热放出有毒氮氧化物和硫氧化物气体
  • F:8-19-21
  • 毒性分级:高毒
  • 类别:有毒物品
  • TSCA:T
  • 下游产品:鸟嘌呤
  • Alfa Aesar:苄基异硫氰酸酯,97% Benzyl isothiocyanate, 98%(622-78-6)
  • FEMA:4428
  • 图谱信息:十二(烷)酸苄酯苯基酯(622-78-6)质谱(MS) 十二(烷)酸苄酯苯基酯(622-78-6)红外图谱(IR1)
  • MOL 文件:622-78-6.mol
  • TCI Shanghai:苄基异硫氰酸酯 Benzyl Isothiocyanate,>;98.0%(GC)(622-78-6)
  • Sigma Aldrich:622-78-6(sigmaaldrich)
  • 食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称 允许使用该种添加剂的食品中文名称 添加剂功能 最大允许使用量(g/kg) 最大允许残留量(g/kg) 异硫氰酸苄酯 食品 食品用香料 用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
  • 十二(烷)酸苄酯苯基酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 L0264901 苄基异氰酸97% 5g 252元 2011/04/16 I0224 苄基异硫氰酸酯 Benzyl Isothiocyanate 25G 1120元 2011/04/16 I0224 苄基异硫氰酸酯 Benzyl Isothiocyanate 5G 393元
  • 储运特性:库房通风低温干燥; 与氧化剂、酸类、食品添加剂分开存放
  • 敏感性:Moisture Sensitive
  • Acros Organics:异硫氰酸苯甲酯 Benzyl isothiocyanate, 98%(622-78-6)
  • Hazard Note:Corrosive/Harmful/Store under nitrogen

系列性分类