Benzal chloride

C₇H₆Cl₂CAS 29797-40-8161.02 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆Cl₂
Molar mass: 161.02 g/mol
Exact mass: 159.9847 Da
Density: 1.26 g/mL
Melting point: −17 °C
Boiling point: 194–195 °C
Flash point: 93 °C (closed cup)
Water solubility: < 1 g/L (17.2 °C)
logP: 3.16Crippen estimate
Polar surface area: 0.0 Å²
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
H351 Suspected of causing cancerCarcinogenicity

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

Precautionary statements

P203, 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

29797-40-8

SMILES

C1=CC=C(C=C1)C(Cl)Cl

InChIKey

CAHQGWAXKLQREW-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H

Weigh it out

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

Names and synonyms

4 names

Dichloromethylbenzene
Benzene, dichloromethyl-
Toluene, ar,ar′-dichloro-
Dichlorotoluene

Work with Benzal 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzal chloride98-87-3

Similar compounds

Chlorodiphenylmethane90-99-358 % similar 1,2-Bis(dichloromethyl)benzene25641-99-053 % similar 1-(Dichloromethyl)-3-fluorobenzene402-64-250 % similar 1-(Dichloromethyl)-4-fluorobenzene456-19-950 % similar Triphenylmethane519-73-350 % similar 1-Phenylethyl chloride672-65-150 % similar 4-Chlorobenzhydryl chloride134-83-844 % similar 1-(Dichloromethyl)-4-(trifluoromethyl)benzene82510-98-344 % similar

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

Same formula

4-Chlorobenzyl chloride104-83-6 2,6-Dichlorotoluene118-69-4 2,5-Dichlorotoluene19398-61-9 2,3-Dichlorotoluene32768-54-0 2-Chlorobenzyl chloride611-19-8 3-Chlorobenzyl chloride620-20-2 2,4-Dichlorotoluene95-73-8 3,4-Dichlorotoluene95-75-0

Elsewhere

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