Methyl 4-amino-3-bromobenzoate

C8H8BrNO2CAS 106896-49-5230.06 g/mol

Open in Covalent MOL file
OONH2Br
Aryl halideEsterPrimary amine

Properties

Molecular formula
C8H8BrNO2
Molar mass
230.06 g/mol
Exact mass
228.9738 Da
logP
1.82Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

Identifiers

CAS number
106896-49-5
SMILES
COC(=O)c1ccc(N)c(Br)c1
InChIKey
AIUWAOALZYWQBX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 4-amino-3-bromo-, methyl ester
  • 2-Bromo-4-methoxycarbonylaniline
  • 4-Amino-3-bromobenzoic acid methyl ester

Work with Methyl 4-amino-3-bromobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3,4-diaminobenzoate36692-49-671 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-468 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-267 % similar Methyl 3-bromo-4-methylbenzoate104901-43-165 % similar Methyl 4-amino-3-methylbenzoate18595-14-765 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar Methyl 4-amino-3-methoxybenzoate41608-64-465 % similar Dimethyl 3-aminoterephthalate5372-81-664 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-3-bromo-5-methylbenzoic acid13091-43-5 Methyl 6-(bromomethyl)nicotinate131803-48-0 Methyl 2-amino-4-bromobenzoate135484-83-2 Ethyl 3-bromopyridine-4-carboxylate13959-01-8 2-Amino-5-bromo-3-methylbenzoic acid206548-13-2 Ethyl 5-bromopyridine-3-carboxylate20986-40-7 Ethyl 6-bromopicolinate21190-88-5 Methyl 5-bromo-3-methylpicolinate213771-32-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook