4-Bromoaniline

C₆H₆BrNCAS 106-40-1172.03 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₆H₆BrN
Molar mass: 172.03 g/mol
Exact mass: 170.9684 Da
Density: 1.497 g/mL (at 99.6 °C)
Melting point: 66–66.5 °C
Boiling point: 219.7 °C
pKa: 3.86 (conjugate acid, 25 °C)
Water solubility: < 1 g/L (22.8 °C)
logP: 2.03Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin94.3% of notifiers
H315 Causes skin irritation90.6% of notifiers
H319 Causes serious eye irritation90.6% of notifiers
H332 Harmful if inhaled17% of notifiers
H335 May cause respiratory irritation75.5% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure20.8% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

106-40-1

SMILES

Nc1ccc(Br)cc1

InChIKey

WDFQBORIUYODSI-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Weigh it out

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

Names and synonyms

11 names

Benzenamine, 4-bromo-
Aniline, p-bromo-
4-Bromobenzenamine
p-Bromoaniline
p-Bromophenylamine
1-Amino-4-bromobenzene
p-Aminobromobenzene
4-Bromophenylamine
NSC 7085
4-Aminobromobenzene
p-Aminophenyl bromide

Work with 4-Bromoaniline

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dibromobenzene106-37-660 % similar P-Phenylenediamine106-50-360 % similar 6-Bromonaphthalen-2-amine7499-66-357 % similar 4-Aminophenol123-30-850 % similar 4,4''-Dibromo-P-terphenyl17788-94-250 % similar 4,4''-Diaminoterphenyl3365-85-350 % similar 1,4-Diaminobenzene dihydrochloride624-18-050 % similar 3,5-Dibromoaniline626-40-450 % similar

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

Same formula

4-Bromo-3-methylpyridine10168-00-0 4-Bromo-2-methylpyridine22282-99-1 5-Bromo-2-methylpyridine3430-13-5 3-Bromo-5-methylpyridine3430-16-8 2-Bromo-3-methylpyridine3430-17-9 3-Bromo-4-methylpyridine3430-22-6 2-Bromo-5-methylpyridine3510-66-5 3-Bromo-2-methylpyridine38749-79-0

Elsewhere

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