methyl (2S)-2-isocyanatopropanoate
Basic information
- CAS
30293-82-4- Standard SMILES
COC(=O)[C@H](C)N=C=O- InChIKey
ZYILYULSVKLHKZ-BYPYZUCNSA-N- Molecular formula
- C5H7NO3
- Average molar mass
- 129.11 g/mol
- Monoisotopic mass
- 129.04259309
Names & identifiers
- Preferred name
- methyl (2S)-2-isocyanatopropanoate
- IUPAC
- methyl (2S)-2-isocyanatopropanoate
- English name
- (S)-(-)-2-Isocyanatopropionic acid methyl ester
- Molecular formula
- C5H7NO3
- Molecular weight
- 129.11
Names & synonyms
methyl (2S)-2-isocyanatopropanoateRefChem:812172678-552-230293-82-4Methyl (S)-(-)-2-Isocyanatopropionate(S)-(-)-2-Isocyanatopropionic Acid Methyl EsterMFCD00191530Propanoic acid, 2-isocyanato-, methyl ester, (2S)-methyl N-(oxomethylene)alaninate(S)-(-)-2-ISOCYANATOPROPIONICACIDMETHYLESTERMethyl (S)-2-IsocyanatopropanoatePropanoic acid, 2-isocyanato-, methyl ester, (S)-
Show more names
Methyl(S)-(-)-2-Isocyanatopropionate>Methyl (S)-(-)-2-Isocyanatopropionate(2S)-2-isocyanatopropionic acid methyl ester(2S)-2-isocyanatopropanoic acid methyl esterPropanoic acid, 2-isocyanato-, methyl ester, (2S)- (9CI)
SCHEMBL2588666DTXSID10427082methyl N-(oxomethylidene)alaninateAKOS006237427AKOS015853888Methyl N-(oxomethylidene)-L-alaninatemethyl(S)-(-)-2-isocyanatopropionateBS-22257
Database identifiers
- CAS
30293-82-4- PubChem CID
- 7019162
- DTXSID
DTXSID10427082- EC Number
- 678-552-2
- Nikkaji
- J880.884H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 61 °C · 61 °C / 15mmHg
- Density
- 1 · 1,12 g/cm3
- refractive index
- -22.5 ° · -22.5 ° (C=neat)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 331 · H331-H315-H301-H311-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2206 · UN 2206 6.1/PG III
- HazardClass
- 6.1 · 6.1
- PackingGroup
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- ridadr
- UN 2206 6.1/PG III
- hs_code
- 2929100090
- risk_code
- 36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H331-H315-H301-H311-H319
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
1 records
Compound notes
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