Basic information
- CAS
54213-21-7- Standard SMILES
COC(=O)C(C)(C)N=C=O- InChIKey
LHBQMHJYTCLFRO-UHFFFAOYSA-N- Molecular formula
- C6H9NO3
- Average molar mass
- 143.14 g/mol
Names & identifiers
- Preferred name
- Methyl 2-isocyanato-2-methylpropanoate
- IUPAC
- methyl 2-isocyanato-2-methylpropanoate
Names & synonyms
methyl 2-isocyanato-2-methylpropanoate54213-21-72-Isocyanato-2-methylpropanoic acid methyl estermethyl 2-isocyanato-2-methylpropionateSCHEMBL981072LHBQMHJYTCLFRO-UHFFFAOYSA-NECA21321AKOS006230351DB-2978722-Isocyanato-2-methylpropanoicacidmethylesterG471742-isocyanato-2-methylpropionic acid methyl ester
Show more names
EN300-14586022-Isocyanato-2-methyl-propionic acid methyl ester2-Isocyanato-2-methyl-propionic acid methyl ester, AldrichCPR
Database identifiers
- CAS
54213-21-7- PubChem CID
- 2769374
- EC Number
- 156-292-6
- Nikkaji
- J988.599D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 179
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Related reactions
15 records
Compound notes
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