Methyl 4-carbamoylbenzoate

HCID 596094

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Basic information

CAS: 6757-31-9
Standard SMILES: COC(=O)c1ccc(C(N)=O)cc1
InChIKey: BAXOYLCGOYSPJH-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: Methyl 4-carbamoylbenzoate
IUPAC: methyl 4-carbamoylbenzoate
English name: Methyl-(4-aminocarbonyl)benzoate
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

methyl 4-carbamoylbenzoate6757-31-9DTXSID50344345RefChem:355647DTXCID10295420Methyl4-carbamoylbenzoateMFCD00463146Benzoic acid, 4-(aminocarbonyl)-, methyl esterterephthalamic acid methyl esterMethyl 4-(aminocarbonyl)benzoatep-carbomethoxybenzamidep-methoxycarbonyl benzamide

Show more names

Methyl-(4-aminocarbonyl)benzoate

Oprea1_404467SCHEMBL2163029SCHEMBL2490630ALBB-025664Methyl 4-(aminocarbonyl)benzoate #SBB072629STK369887AKOS000278860

Database identifiers

CAS: 6757-31-9
PubChem CID: 596094
DTXSID: DTXSID50344345
Nikkaji: J260.140K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 69.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 201 °C · 201 °C
Boiling point: 341.1 · 341.1±25.0 °C(Predicted)
Density: 1.226 · 1.226±0.06 g/cm3(Predicted)
pka: 15.46 · 15.46±0.50(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
HS Code: 2924297099 · 2924297099

Safety & regulation

Safety data

hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501