CAS 1615-02-7|CAS 940-62-5|4-Chlorocinnamic acid|4-chlorocinnamic acid|(2E)-3-(4-chlorophenyl)prop-2-enoic acid|3-(4-chlorophenyl)prop-2-enoic acid|3-(4-chlorophenyl)prop-2-enoic acid|(2E)-3-(4-Chlo...

General Information

Structure

Molecular Formula

C₉H₇ClO₂

Molecular Mass

182.60368

Exact Mass

182.01345714

Charge

InChI

InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

InChIKey

GXLIFJYFGMHYDY-ZZXKWVIFSA-N

Canonic Smiles

OC(=O)/C=C/c1ccc(cc1)Cl

Isomeric Smiles

Clc1ccc(cc1)/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

3.819341

H Acceptors

H Donor

LogD (pH = 5.5)

1.0566134

LogD (pH = 7.4)

-0.51326257

Log P

2.740131

Molar Refractivity

47.8647

Polarizability

18.07477

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Chlorocinnamic acid(2E)-3-(4-Chlorophenyl)acrylic acid(2E)-3-(4-Chlorophenyl)prop-2-enoic acidtrans-4-Chlorocinnamic acid 98%P-CHLOROCINNAMIC ACID4-Chlorocinnamic acid4-氯肉桂酸trans-3-(4-Chlorophenyl)propenoic acid对氯肉桂酸(2E)-3-(4-Chlorophenyl)-2-propenoic AcidNSC 52172trans-4-Chlorocinnamic Acid4-氯肉桂酸,主体成分为反式3-(4-Chlorophenyl)acrylic acid4-Chlorocinnamic acid, predominantly trans

IUPAC Traditional name

4-chlorocinnamic acid 3-(4-chlorophenyl)prop-2-enoic acid

IUPAC name

(2E)-3-(4-chlorophenyl)prop-2-enoic acid 3-(4-chlorophenyl)prop-2-enoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00004396

CAS Number

1615-02-7940-62-5

Beilstein Number

20440251365308