trans-Crotonyl chloride

C₄H₅ClOCAS 625-35-4104.53 g/mol

Open in Covalent MOL file

Acyl halide Alkene

Properties

Molecular formula: C₄H₅ClO
Molar mass: 104.53 g/mol
Exact mass: 104.0029 Da
Melting point: 72–74 °C
Boiling point: 77–80 °C (at 15 Torr)
logP: 1.33Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation87.2% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

625-35-4

SMILES

C/C=C/C(=O)Cl

InChIKey

RJUIDDKTATZJFE-NSCUHMNNSA-N

InChI

InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+

Weigh it out

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

Names and synonyms

10 names

2-Butenoyl chloride, (2E)-
Crotonoyl chloride, (E)-
2-Butenoyl chloride, (E)-
(2E)-2-Butenoyl chloride
(E)-Crotonoyl chloride
trans-2-Butenoyl chloride
trans-Crotonoyl chloride
(E)-But-2-enoyl chloride
(E)-Crotonic acid chloride
(E)-Crotonyl chloride

Work with trans-Crotonyl 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.

2-Butenoyl chloride10487-71-5Stereo not defined

Similar compounds

Fumaryl chloride627-63-465 % similar 3-Ethoxy-2-propenoyl chloride6191-99-744 % similar 3-Methyl-2-butenoyl chloride3350-78-543 % similar 4-Hexen-3-one2497-21-442 % similar Methyl propenyl ketone3102-33-841 % similar 3-Penten-2-one625-33-241 % similar Acryloyl chloride814-68-641 % similar Undecenoyl chloride27236-80-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclopropanecarbonyl chloride4023-34-1 Methacryloyl chloride920-46-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook