Benzyl chloride
Properties
- Molecular formula
- C7H7Cl
- Molar mass
- 126.58 g/mol
- Exact mass
- 126.0236 Da
- Density
- 1.1 g/mL (at 20 °C)
- Melting point
- −45 °C
- Boiling point
- 179 °C
- Flash point
- 67 °C (closed cup)
- Water solubility
- 525 mg/L (25 °C)
- logP
- 2.43Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowedAcute toxicity, oral
- H315 Causes skin irritationSkin corrosion/irritation
- H318 Causes serious eye damageSerious eye damage/eye irritation
- H331 Toxic if inhaledAcute toxicity, inhalation
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
- H350 May cause cancerCarcinogenicity
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
Harmonised EU classification (CLP Annex VI, index 602-037-00-3), via PubChem.
Precautionary statements
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
100-44-7SMILES
ClCc1ccccc1InChIKey
KCXMKQUNVWSEMD-UHFFFAOYSA-NInChI
InChI=1S/C7H7Cl/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), 4.62 (s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.5, 128.6, 128.4, 128.2, 47.5.[M + H]+
[M + H]+ Calcd for C7H8Cl 127.0309[M + Na]+
[M + Na]+ Calcd for C7H7ClNa 149.0128[M − H]−
[M − H]− Calcd for C7H6Cl 125.0164Elemental analysis
Anal. Calcd for C7H7Cl: C, 66.42; H, 5.57.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- Benzene, (chloromethyl)-
- Toluene, α-chloro-
- (Chloromethyl)benzene
- ω-Chlorotoluene
- Chlorophenylmethane
- Tolyl chloride
- α-Chlorotoluene
- Phenylmethyl chloride
- NSC 8043
- 1-Chloromethylbenzene
- Bnol
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 100-44-7. Each row opens the sheet with its composition and PDF.
Work with Benzyl chloride
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-Phenylbenzyl chloride1667-11-470 % similar
Alpha,alpha'-Dichloro-p-xylene623-25-669 % similar
1,3-Bis(chloromethyl)benzene626-16-463 % similar
4-Benzyloxybenzyl chloride836-42-060 % similar
4,4′-Bis(chloromethyl)biphenyl1667-10-358 % similar
9,10-Bis(chloromethyl)anthracene10387-13-055 % similar
Phenylethyl chloride622-24-255 % similar
3-Methylbenzyl chloride620-19-954 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.