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

HCID 74752CAS 1943-87-9

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Basic information

Standard SMILES: COC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DAWCBJXIGOELKF-UHFFFAOYSA-N
Molecular formula: C8H8N2O4
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.04840674

Names & identifiers

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

Names & synonyms

Methyl (4-nitrophenyl)carbamate1943-87-9TW2D8ZES4LDTXSID70173053Carbamic acid, N-(4-nitrophenyl)-, methyl esterRefChem:1080957DTXCID0095544217-737-0methyl N-(4-nitrophenyl)carbamatemethyl 4-nitrophenylcarbamateMFCD00024617EINECS 217-737-0

Show more names

4-Nitrophenylcarbamic acid methyl ester

methyl-4-nitrophenylcarbamateSCHEMBL514113SCHEMBL514114Methyl(4-nitrophenyl)carbamateMethyl 4-nitroanilinomethanoateMethyl (p-nitrophenyl)carbamateSCHEMBL8643346methyl N-(4-nitrophenyl)-carbamate

Database identifiers

CAS: 1943-87-9
PubChem CID: 74752
DTXSID: DTXSID70173053
UNII: TW2D8ZES4L
EC Number: 217-737-0
Nikkaji: J199.757B

Properties

Computed structural properties

XLogP: 2.2
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

SpringerMaterials PropertiesChemical shift

LogP1.98

Physicochemical properties

Melting point: 176 · 176-177 °C
Boiling point: 333.03 °C · 333.03°C (rough estimate)
Density: 1.429 · 1.4290 (rough estimate)
refractive index: 1.618 · 1.6180 (estimate)
pka: 12.65 · 12.65±0.70(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338