Carbamic acid, N-methyl-, 4-nitrophenyl ester

HCID 79892

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Basic information

CAS: 5819-21-6
Standard SMILES: CNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: CKMRVKWJCOOIFK-UHFFFAOYSA-N
Molecular formula: C8H8N2O4
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.04840674

Names & identifiers

Preferred name: Carbamic acid, N-methyl-, 4-nitrophenyl ester
IUPAC: (4-nitrophenyl) N-methylcarbamate
English name: Ethyl-4-nitrophenylcarbamate
Molecular formula: C8H8N2O4
Molecular weight: 196.16

Names & synonyms

5819-21-6Carbamic acid, N-methyl-, 4-nitrophenyl esterRefChem:10809694-Nitrophenyl methylcarbamate4-nitrophenyl N-methylcarbamate(4-nitrophenyl) N-methylcarbamatep-Nitrophenyl methylcarbamateEthyl-4-nitrophenylcarbamatep-nitrophenyl n-methylcarbamateNSC-127881Phenol, 4-nitro-, methylcarbamateTL-947

Show more names

NSC 127881Carbamic acid, methyl-, 4-nitrophenyl esterGZ2BKL68R2SCHEMBL3337757CHEMBL2288483DTXSID10879380CKMRVKWJCOOIFK-UHFFFAOYSA-NMFCD01751951

Database identifiers

CAS: 5819-21-6
PubChem CID: 79892
DTXSID: DTXSID10879380
ChEMBL: CHEMBL2288483
UNII: GZ2BKL68R2
Nikkaji: J747.745G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 218

Experimental & physicochemical properties

LogP1.47

Physicochemical properties

Melting point: 160.5 · 160.5-162.0 °C(Solv: methanol (67-56-1); ethanol (64-17-5); octane (111-65-9))
Boiling point: 316.6 · 316.6±34.0 °C(Predicted)
Density: 1.327 · 1.327±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
pka: 10.67 · 10.67±0.46(Predicted)
color: Pale Yellow to Light Yellow
HazardClass: IRRITANT