2-Amino-3-bromo-5-methylbenzoic acid

C₈H₈BrNO₂CAS 13091-43-5230.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₈BrNO₂
Molar mass: 230.06 g/mol
Exact mass: 228.9738 Da
logP: 2.04Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed86.7% of notifiers
H315 Causes skin irritation13.3% of notifiers
H317 May cause an allergic skin reaction86.7% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13091-43-5

SMILES

CC1=CC(=C(C(=C1)Br)N)C(=O)O

InChIKey

LCMZECCEEOQWLQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Amino-3-bromo-5-methylbenzoic acid

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

2-Amino-3,5-dimethylbenzoic acid14438-32-567 % similar 2-Amino-3,5-dibromobenzoic acid609-85-867 % similar 2-Amino-3-bromo-5-fluorobenzoic acid259269-84-663 % similar 2-Bromo-5-methylbenzoic acid6967-82-459 % similar 2-Bromo-4-methylbenzoic acid7697-27-059 % similar 2-Amino-3-bromobenzoic acid20776-51-657 % similar 2,6-Dibromo-4-methylaniline6968-24-756 % similar 4-Amino-3,5-dibromobenzoic acid4123-72-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 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

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