Basic information
- CAS
21729-98-6- Standard SMILES
COC(=O)NC#N- InChIKey
ZSYJMXLJNPEAGP-UHFFFAOYSA-N- Molecular formula
- C3H4N2O2
- Average molar mass
- 100.08 g/mol
- Monoisotopic mass
- 100.02727737
Names & identifiers
- Preferred name
- Methyl N-cyanocarbamate
- IUPAC
- methyl N-cyanocarbamate
- English name
- Methylcyanocarbamate
- Molecular formula
- C3H4N2O2
- Molecular weight
- 100.08
Names & synonyms
Methyl cyanocarbamatemethyl n-cyanocarbamateCarbamic acid, N-cyano-, methyl estercarbomethoxycyanamideCarbamic acid, cyano-, methyl esterZTT2HH0P0AEINECS 244-548-0UNII-ZTT2HH0P0AMETHYL CYANAMIDOFORMATEMETHOXYCARBONYLCYANAMIDEDTXSID9027817RefChem:157953
Show more names
METHYL CYANAMIDO FORMATEMethylcyancarbamatCyanamid methyl formatecyano-carbamic acid methyl esterN-cyanocarbamic acid methyl ester
DTXCID40781721729-98-6METHYLCYANOCARBAMATESCHEMBL4621463MFCD09952509AKOS006312885SY256556CS-0379068
Database identifiers
- CAS
21729-98-6- PubChem CID
- 89023
- DTXSID
DTXSID9027817- UNII
- ZTT2HH0P0A
- EC Number
- 244-548-0
- Nikkaji
- J225.425E
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Density
- 1.272 g/cm3 · 1.272 g/cm3
- storage temp.
- Store at room temperature
- pka
- 4.24 · 4.24±0.46(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C3H4N2O2/c1-7-3(6)5-2-4/h1H3,(H,5,6)
- InChIKey
- ZSYJMXLJNPEAGP-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)NC#N
- CAS DataBase Reference
- 21729 · 21729-98-6
- FDA UNII
- 2 HH0P0A · ZTT2HH0P0A
- EPA Substance Registry System
- Methyl cyanocarbamate (21729-98-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbamic acid, N-cyano-, methyl ester: INACTIVE
Applications
UsesMethylcyanocarbamate is an impurity of Albendazole (A511610), an anthelmintic drug. (Albendazole Impurity 7)
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers55 total
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
Related reactions
5 records
Compound notes
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