2-Bromobenzylamine

C₇H₈BrNCAS 3959-05-5186.05 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₇H₈BrN
Molar mass: 186.05 g/mol
Exact mass: 184.9840 Da
logP: 1.91Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H302+H312 Harmful if swallowed or in contact with skin11.1% of notifiers
H302 Harmful if swallowed44.4% of notifiers
H312 Harmful in contact with skin44.4% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage44.4% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

3959-05-5

SMILES

C1=CC=C(C(=C1)CN)Br

InChIKey

NOYASZMZIBFFNZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2

Weigh it out

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

Work with 2-Bromobenzylamine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Bromobenzylamine hydrochloride5465-63-4Salt

Similar compounds

2-Bromophenethylamine65185-58-260 % similar 2-Bromobenzyl bromide3433-80-554 % similar 2-Bromobenzyl mercaptan143888-85-152 % similar 2-Bromobenzyl alcohol18982-54-252 % similar 1-Bromo-2-ethylbenzene1973-22-452 % similar 2-(Aminomethyl)aniline4403-69-452 % similar 2-Bromobenzyl chloride578-51-852 % similar 2-Bromo-5-fluorobenzenemethanamine747392-34-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Bromobenzylamine10269-01-9 4-Bromo-2,3-dimethylpyridine259807-91-5 5-Bromo-2,3-dimethylpyridine27063-90-7 3-Bromo-2,4-dimethylpyridine27063-93-0 3-Bromo-2,6-dimethylpyridine3430-31-7 5-Bromo-2-methylbenzenamine39478-78-9 4-Bromobenzenemethanamine3959-07-7 2-Bromo-4,6-dimethylpyridine4926-26-5

Elsewhere

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