4-Methylbenzyl bromide

C₈H₉BrCAS 104-81-4185.06 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₉Br
Molar mass: 185.06 g/mol
Exact mass: 183.9888 Da
Density: 1.32 g/mL
Melting point: 38 °C
Boiling point: 218–220 °C (at 740 Torr)
Flash point: 98 °C (closed cup)
Water solubility: insoluble
logP: 2.89Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

104-81-4

SMILES

Cc1ccc(CBr)cc1

InChIKey

WZRKSPFYXUXINF-UHFFFAOYSA-N

InChI

InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

12 names

Benzene, 1-(bromomethyl)-4-methyl-
p-Xylene, α-bromo-
1-(Bromomethyl)-4-methylbenzene
α-Bromo-p-xylene
p-Methylbenzyl bromide
p-Xylyl bromide
p-Xylyl α-bromide
α-Bromo-p-xylol
p-(Bromomethyl)toluene
4-(Bromomethyl)toluene
NSC 8050
1-(Bromomethy)-4-methylbenzene

Work with 4-Methylbenzyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Bis(bromomethyl)benzene623-24-567 % similar 1,2-Bis(4-methylphenyl)ethane538-39-660 % similar 3,5-Bis(bromomethyl)toluene19294-04-357 % similar 3,5-Dimethylbenzyl bromide27129-86-857 % similar 3-Methylbenzyl bromide620-13-354 % similar 4-Bromobenzyl bromide589-15-152 % similar 4-Ethyltoluene622-96-852 % similar Benzyl bromide100-39-050 % similar

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

Same formula

2-Phenylethyl bromide103-63-9 1-Bromo-4-ethylbenzene1585-07-5 1-Bromo-2-ethylbenzene1973-22-4 1-Bromo-3-ethylbenzene2725-82-8 Bromo-p-xylene553-94-6 5-Bromo-M-xylene556-96-7 2-Bromo-1,3-dimethylbenzene576-22-7 1-Bromo-2,3-dimethylbenzene576-23-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook