CAS 15952-61-1|6-Chloro-benzo[1,3]dioxole-5-carbaldehyde|6-chloro-2H-1,3-benzodioxole-5-carbaldehyde|6-Chloro-1,3-benzodioxole-5-carboxaldehyde|6-Chloropiperonal|6-Chloro-3,4-methylenedioxybenzaldeh...

General Information

Structure

Molecular Formula

C₈H₅ClO₃

Molecular Mass

184.5765

Exact Mass

183.9927217

Charge

InChI

InChI=1S/C8H5ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2

InChIKey

VRNADRCOROWLJC-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2OCOc2cc1Cl

Isomeric Smiles

c1(c(cc2c(c1)OCO2)Cl)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9130263

LogD (pH = 7.4)

1.9130263

Log P

1.9130263

Molar Refractivity

43.2137

Polarizability

16.665333

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

6-Chloro-benzo[1,3]dioxole-5-carbaldehyde6-Chloro-1,3-benzodioxole-5-carboxaldehyde6-Chloropiperonal6-Chloro-3,4-methylenedioxybenzaldehyde6-CHLORO-3,4-METHYLENE DIOXYBENZALDEHYDE6-Chloropiperonal2-Chloro-4,5-(methylenedioxy)benzaldehyde6-氯-3,4-甲基二氧苯甲醛6-Chloro-1,3-benzodioxole-5-carboxaldehyde

IUPAC name

6-chloro-2H-1,3-benzodioxole-5-carbaldehyde

IUPAC Traditional name

6-chloro-2H-1,3-benzodioxole-5-carbaldehyde

Names and Identifiers

Registration numbers

MDL Number

MFCD00022953

CAS Number

15952-61-1

PubChem SID

160974523