2-Amino-3-bromobenzonitrile

C₇H₅BrN₂CAS 114344-60-4197.03 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Primary amine

Properties

Molecular formula: C₇H₅BrN₂
Molar mass: 197.03 g/mol
Exact mass: 195.9636 Da
logP: 1.90Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

114344-60-4

SMILES

C1=CC(=C(C(=C1)Br)N)C#N

InChIKey

RTIWACSVMFUEBF-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2

Weigh it out

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

Work with 2-Amino-3-bromobenzonitrile

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-Bromobenzonitrile2042-37-762 % similar 2-Amino-3-chlorobenzonitrile53312-77-960 % similar 2-Amino-3-fluorobenzonitrile115661-37-558 % similar 2-Amino-3,5-dibromobenzonitrile68385-95-556 % similar 2,6-Dibromoaniline608-30-056 % similar 3-Bromo-2-methylbenzonitrile52780-15-155 % similar 2-Amino-3-(trifluoromethyl)benzonitrile58458-14-353 % similar 2-Amino-6-bromobenzonitrile77326-62-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-4-azaindole1000341-51-4 2-Bromo-5-cyano-4-picoline1003711-35-0 5-Bromopyrazolo[1,5-A]pyridine1060812-84-1 5-Bromo-1H-pyrrolo[2,3-c]pyridine1215387-58-8 6-Bromopyrazolo(1,5-a)pyridine1264193-11-4 6-Bromo-1H-pyrrolo[2,3-B]pyridine143468-13-7 5-Bromo-3-methylpyridine-2-carbonitrile156072-86-5 5-Bromo-1H-pyrrolo[2,3-b]pyridine183208-35-7

Elsewhere

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