Benzyl bromide

C₇H₇BrCAS 100-39-0171.04 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₇Br
Molar mass: 171.04 g/mol
Exact mass: 169.9731 Da
Density: 1.738 g/mL (at 25 °C)
Melting point: −3 °C
Boiling point: 201 °C
Flash point: 79 °C (closed cup)
logP: 2.58Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritationSkin corrosion/irritation
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

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

Identifiers

CAS number

100-39-0

SMILES

BrCc1ccccc1

InChIKey

AGEZXYOZHKGVCM-UHFFFAOYSA-N

InChI

InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

Weigh it out

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

Names and synonyms

9 names

Benzene, (bromomethyl)-
Toluene, α-bromo-
(Bromomethyl)benzene
α-Bromotoluene
ω-Bromotoluene
(Bromophenyl)methane
Phenylmethyl bromide
NSC 8041
1-(Bromomethyl)benzene

Work with Benzyl bromide

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

4-Bromomethylbiphenyl2567-29-570 % similar 1,4-Bis(bromomethyl)benzene623-24-569 % similar 1,3-Bis(bromomethyl)benzene626-15-363 % similar 3-(Bromomethyl)biphenyl14704-31-561 % similar 2-Phenylethyl bromide103-63-955 % similar 3-Methylbenzyl bromide620-13-354 % similar 4-(Bromomethyl)benzophenone32752-54-854 % similar 3-Phenoxybenzyl bromide51632-16-754 % similar

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

Same formula

4-Bromotoluene106-38-7 3-Bromotoluene591-17-3 2-Bromotoluene95-46-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia