CAS 20595-30-6|CAS 458-46-8|3-Fluorocinnamic acid|(2E)-3-(3-fluorophenyl)prop-2-enoic acid|(2E)-3-(3-fluorophenyl)prop-2-enoic acid|3-(3-fluorophenyl)prop-2-enoic acid|3-(3-fluorophenyl)prop-2-enoic...

General Information

Structure

Molecular Formula

C₉H₇FO₂

Molecular Mass

166.1490832

Exact Mass

166.04300768

Charge

InChI

InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

InChIKey

RTSIUKMGSDOSTI-SNAWJCMRSA-N

Canonic Smiles

OC(=O)/C=C/c1cccc(c1)F

Isomeric Smiles

c1c(cccc1F)/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

3.826563

H Acceptors

H Donor

LogD (pH = 5.5)

0.60224384

LogD (pH = 7.4)

-0.9711939

Log P

2.278788

Molar Refractivity

43.2763

Polarizability

15.892316

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-Fluorocinnamic acidtrans-m-FLUOROCINNAMIC ACID3-[3-Fluorophenyl]-2-propenoic acid3-(3-Fluorophenyl)acrylic acid反-3-(3-氟苯基)丙烯酸反-3-氟肉桂酸trans-3-Fluorocinnamic acid3-(3-Fluorophenyl)prop-2-enoic acidtrans-3-Fluorocinnamic acid3-Fluorocinnamic acid 98%trans-3-(3-Fluorophenyl)propenoic acid3-(3-Fluorophenyl)acrylic acid反-3-氟苯丙烯酸

IUPAC name

(2E)-3-(3-fluorophenyl)prop-2-enoic acid 3-(3-fluorophenyl)prop-2-enoic acid

IUPAC Traditional name

(2E)-3-(3-fluorophenyl)prop-2-enoic acid 3-(3-fluorophenyl)prop-2-enoic acid

Names and Identifiers

Registration numbers

CAS Number

20595-30-6458-46-8

EC Number

207-281-0243-902-1

MDL Number

MFCD00004383