7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one

C₇H₆Cl₂OCAS 5307-99-3177.02 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ketone

Properties

Molecular formula: C₇H₆Cl₂O
Molar mass: 177.02 g/mol
Exact mass: 175.9796 Da
Boiling point: 59–60 °C (at 0.5 Torr)
logP: 1.94Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed86.7% of notifiers
H314 Causes severe skin burns and eye damage86.7% of notifiers
H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation13.3% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

5307-99-3

SMILES

O=C1C2CC=CC2C1(Cl)Cl

InChIKey

JBPBARAOHIDZPU-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2

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

Names and synonyms

2 names

Bicyclo[3.2.0]hept-2-en-6-one, 7,7-dichloro-
NSC 116987

Work with 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one

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

Similar compounds

(+/-)-cis-Bicyclo[3.2.0]hept-2-en-6-one13173-09-635 % similar Captan133-06-233 % similar Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid2305-26-230 % similar 1,2,3,6-Tetrahydrophthalic anhydride85-43-830 % similar Tetrahydrophthalic anhydride935-79-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dichlorobenzyl alcohol15258-73-8 2,4-Dichloro-6-methylphenol1570-65-6 2,4-Dichlorobenzyl alcohol1777-82-8 3,4-Dichlorobenzenemethanol1805-32-9 1,4-Dichloro-2-methoxybenzene1984-58-3 2,3-Dichloroanisole1984-59-4 2,6-Dichloroanisole1984-65-2 Alpha,4-Dichloroanisole21151-56-4

Elsewhere

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