Benzyl bromide
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 Ų
- 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, index 602-057-00-2), 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
100-39-0SMILES
BrCc1ccccc1InChIKey
AGEZXYOZHKGVCM-UHFFFAOYSA-NInChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 4.49 (s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.5, 128.6, 128.4, 128.2, 35.9.[M + H]+
[M + H]+ Calcd for C7H8Br 170.9804[M + Na]+
[M + Na]+ Calcd for C7H7BrNa 192.9623[M − H]−
[M − H]− Calcd for C7H6Br 168.9658Elemental analysis
Anal. Calcd for C7H7Br: C, 49.16; H, 4.13.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.