Methyl 2-amino-4-bromobenzoate

C₈H₈BrNO₂CAS 135484-83-2230.06 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₈H₈BrNO₂
Molar mass: 230.06 g/mol
Exact mass: 228.9738 Da
Melting point: 78 °C
logP: 1.82Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

135484-83-2

SMILES

COC(=O)c1ccc(Br)cc1N

InChIKey

MMSODGJNFCCKAZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2-amino-4-bromo-, methyl ester
2-Amino-4-bromobenzoic acid methyl ester

Work with Methyl 2-amino-4-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 2-amino-5-bromobenzoate52727-57-879 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-469 % similar Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-767 % similar Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-966 % similar Dimethyl 3-aminoterephthalate5372-81-666 % similar 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-265 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-765 % similar Methyl 2,5-dibromobenzoate57381-43-864 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 2-Amino-3-bromo-5-methylbenzoic acid13091-43-5 Methyl 6-(bromomethyl)nicotinate131803-48-0 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

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