CAS 112898-33-6|trans-2,5-Difluorocinnamic acid|(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid|(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid|trans-2,5-Difluorocinnamic acid 97%|(2E)-3-(2,5-Difluorophen...

General Information

Structure

Molecular Formula

C₉H₆F₂O₂

Molecular Mass

184.1395464

Exact Mass

184.03358587

Charge

InChI

InChI=1S/C9H6F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

InChIKey

XAWHCSKPALFWBI-DAFODLJHSA-N

Canonic Smiles

OC(=O)/C=C/c1cc(F)ccc1F

Isomeric Smiles

c1(ccc(c(c1)/C=C/C(=O)O)F)F

Calculated Properties

JChem

Acid pKa

3.3643765

H Acceptors

H Donor

LogD (pH = 5.5)

0.2998918

LogD (pH = 7.4)

-0.9901574

Log P

2.4214902

Molar Refractivity

43.4927

Polarizability

15.690422

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

trans-2,5-Difluorocinnamic acid(2E)-3-(2,5-Difluorophenyl)acrylic acidtrans-2,5-Difluorocinnamic acid 97%trans-3-(2,5-Difluorophenyl)prop-2-enoic acid反式-2,5-二氟肉桂酸trans-2,5-Difluorocinnamic acid3-(2,5-difluorophenyl)prop-2-enoic acid2,5-二氟苯乙烯酸2,5-Difluorocinnamic acid

IUPAC name

(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid 3-(2,5-difluorophenyl)prop-2-enoic acid

IUPAC Traditional name

(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid 3-(2,5-difluorophenyl)prop-2-enoic acid

Names and Identifiers

Registration numbers

CAS Number

112898-33-6

MDL Number

MFCD00010318

Beilstein Number

7918450