Methyl 3-amino-4-bromobenzoate

HCID 3928639CAS 46064-79-3

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(Br)c(N)c1
InChIKey: GPMSTDWXXKAKCT-UHFFFAOYSA-N
Molecular formula: C8H8BrNO2
Average molar mass: 230.06 g/mol
Monoisotopic mass: 228.9738406

Names & identifiers

Preferred name: Methyl 3-amino-4-bromobenzoate
IUPAC: methyl 3-amino-4-bromobenzoate
English name: Methyl 3-amino-4-bromobenzoate
Molecular formula: C8H8BrNO2
Molecular weight: 230.06

Names & synonyms

methyl 3-amino-4-bromobenzoate46064-79-3DTXSID40398019RefChem:354819DTXCID00348878674-909-1MFCD00553090benzoic acid, 3-amino-4-bromo-, methyl ester3-Amino-4-bromobenzoic acid methyl ester3-amino-4-bromo-benzoic acid methyl ester3-Amino-4-bromobenzoic acid methylestermethyl3-amino-4-bromobenzoate

Show more names

3-Amino-4-bromo-benzoic acid meMethyl 3-Amino-4-bromobenzoate 98%Benzoicacid, 3-aMino-4-broMo-, Methyl esterbenzoic acid,3-amino-4-bromo-,methyl ester,methyl3-amino-4-bromobenzoate,Methyl 3-Amino-4-bromobenzoate,2-bromo-5-methoxycarbonylaniline,3-

methyl-3-amino-4-bromobenzoateSCHEMBL3926294GPMSTDWXXKAKCT-UHFFFAOYSA-NBBL035891CL8545STL495502AKOS005255384AC-4795

Database identifiers

CAS: 46064-79-3
PubChem CID: 3928639
DTXSID: DTXSID40398019
EC Number: 674-909-1

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 118 · 118-120°C
Boiling point: 337 · 337.0±22.0 °C(Predicted)
Density: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 1.39 · 1.39±0.10(Predicted)
Appearance: Off-white to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.