Cinnamyl chloride

C₉H₉ClCAS 21087-29-6152.62 g/mol

Open in Covalent MOL file

Alkene Alkyl halide

Properties

Molecular formula: C₉H₉Cl
Molar mass: 152.62 g/mol
Exact mass: 152.0393 Da
logP: 2.94Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed80.8% of notifiers
H314 Causes severe skin burns and eye damage94.2% of notifiers
H317 May cause an allergic skin reaction11.5% of notifiers
H330 Fatal if inhaled84.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled75% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

21087-29-6

SMILES

C1=CC=C(C=C1)/C=C/CCl

InChIKey

IWTYTFSSTWXZFU-QPJJXVBHSA-N

InChI

InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+

Weigh it out

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

Work with Cinnamyl 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 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.

Cinnamyl chloride2687-12-9Stereo not defined

Similar compounds

Cinnamyl alcohol104-54-154 % similar (3-Bromo-1-propen-1-yl)benzene4392-24-954 % similar (E)-Stilbene103-30-052 % similar (Z)-Stilbene645-49-852 % similar 1,6-Diphenyl-1,3,5-hexatriene1720-32-748 % similar Trans,trans-1,4-diphenyl-1,3-butadiene538-81-848 % similar 1,4-Diphenyl-1,3-butadiene886-65-748 % similar Cinnamyl formate104-65-445 % similar

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

Same formula

4-Vinylbenzyl chloride1592-20-7 1-Chloro-4-(1-methylethenyl)benzene1712-70-5

Elsewhere

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