1,3-Dimethylurea 1,3-二甲基脲

CAS 96-31-1 MFCD00008286

化学结构图

96-31-1
SMILES: CNC(=O)NC

化学属性

Mol. FormulaC3H8N2O
Mol. Weight88.11
Boiling Point268-270 °C at 760 mmHg
Melting Point101-104 °C
Density1.142
Flash Point157°(314°F)
TSCAYes
Solubility溶于水、乙醇、丙酮、苯和乙酸乙酯等,不溶于乙醚和汽油。
Appearance 灰白色薄片结晶体。 溶于水、乙醇、丙酮、苯和乙酸乙酯等,不溶于乙醚和汽油。

别名和识别编码

Chemical Name1,3-Dimethylurea
Synonym 1,3-Dimethylurea {LY} 1,3-Dimethylurea {} {LY} 1,3-Dimethylurea {} {} {LY} 1,3-Dimethylurea {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1,3-Dimethylurea {} {} {} {} {} {} {} {} {} {} {} {}
Beilstein Registry Number1740672
CAS Number96-31-1
EC Number202-498-7
MDL NumberMFCD00008286
Reaxys-RN1740672
PubChem Substance ID87566985
Chemical Name Translation1,3-二甲基脲
Wiswesser Line Notation1MVM1
LabNetwork Molecule IDLN00196808
InChIInChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Canonical SMILESO=C(NC)NC
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分类

  • {SNA} Building Blocks, C-H Activation, Carbonyl Compounds, Catalysis and Inorganic Chemistry, Chemical Synthesis, Ligands and Auxiliaries, Organic Building Blocks,
  • {SNA} Building Blocks, C-H Activation, Carbonyl Compounds, Catalysis and Inorganic Chemistry, Chemical Synthesis,

产品应用

  • 用作合成茶叶碱和咖啡因的中间体,也用于生产纤维处理剂

相关文献及参考

  • Beilstein:4,65
  • Short: II/27B
  • Short: III/20a

安全信息

WGK Germany1
RTECSYS9868000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Signal word Warning
GHS Symbol
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R63 Possible risk of harm to the unborn child 可能危害未出生婴儿
  • R62 Possible risk of impaired fertility 有削弱生殖能力的危险
  • R68 Possible risk of irreversible effects 可能有不可挽回的作用的危险
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛,皮肤或衣服。
  • P305+P351+P338
  • P314 Get medical advice/attention if you feel unwell. 获取医疗咨询/就医,如果你觉得不舒服
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
Hazard statements
  • H373 May causes damage to organs through prolonged or repeated exposure 长期或频繁接触可能会损伤器官
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 4962 mg/kg
TOXIC EFFECTS :
   Behavioral - tremor
   Lungs, Thorax, or Respiration - cyanosis
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 54,188,1935

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Unreported
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >2 gm/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: 19,1073,1969

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Protozoa - Chlamydomonas reinhardi
DOSE/DURATION           : 400 mmol/L
REFERENCE :
   FOMIAZ Folia Microbiologica (Prague).  (Academia, Vodickova 40, 112 29
   Prague 1, Czechoslavakia) V.4-    1959-  Volume(issue)/page/year:
   20,452,1975

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Human Lymphocyte
DOSE/DURATION           : 40 mmol/L
REFERENCE :
   PNASA6 Proceedings of the National Academy of Sciences of the United States
   of America.  (National Academy of Sciences, Printing & Pub. Office, 2101
   Constitution Ave., Washington, DC 20418) V.1-    1915-
   Volume(issue)/page/year: 79,1171,1982

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 2 gm/kg
SEX/DURATION            : female 10 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
   Reproductive - Specific Developmental Abnormalities - craniofacial
   (including nose and tongue)
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 23,335,1981

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 2 gm/kg
SEX/DURATION            : female 10 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 23,335,1981

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 2 gm/kg
SEX/DURATION            : female 12 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 23,335,1981

其他信息

  • 用途一:用作合成茶叶碱和咖啡因的中间体,也用于生产纤维处理剂
  • 1,3-二甲基脲价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 LB2132902 1,3-二甲基脲;N,N′-二甲基脲; 对称二甲基脲 500g 333元 2011/04/16 D0289 1,3-二甲基脲 1,3-Dimethylurea 25G 124元 2011/04/16 D0289 1,3-二甲基脲 1,3-Dimethylurea 500G 328元
  • MOL 文件:96-31-1.mol
  • 上游原料:一甲胺
  • Alfa Aesar:N,N'-二甲基脲,98% N,N'-Dimethylurea, 98%(96-31-1)
  • 海关编码:29241900
  • 遇酸碱就分解,并生成一甲胺。能与氯、醛、酮、无机酸和亚硝酸反应。在碱存在下与次氯酸钠反应,产生氮气。
  • 图谱信息:1,3-二甲基脲(96-31-1)红外图谱(IR1) 1,3-二甲基脲(96-31-1)Raman光谱 1,3-二甲基脲(96-31-1)红外图谱(IR2) 1,3-二甲基脲(96-31-1)质谱(MS) 1,3-二甲基脲(96-31-1)核磁图( 1 HNMR) 1,3-二甲基脲(96-31-1)核磁图( 13 CNMR)
  • 下游产品:咖啡因 --> 1,3-二甲基-6-亚氨基-5-异亚硝基尿嘧啶 --> 1,3-二甲基-6-氨基脲嘧啶
  • 不溶于醚,水中溶解度: 765 g/l (21.5°C)
  • F:10-21
  • Sigma Aldrich:96-31-1(sigmaaldrich)
  • Acros Organics:1,3-二甲基脲 1,3-Dimethylurea, 98%(96-31-1)
  • MSDS 信息:1,3-Dimethylurea(96-31-1).msds
  • TCI Shanghai:1,3-二甲基脲 1,3-Dimethylurea,>;97.0%(N)(96-31-1)

系列性分类


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