CAS 2373-80-0|CAS 38489-76-8|3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid|3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid|3-(1,3-benzodioxol-5-yl)acrylic acid|3,4-(Methylenedioxy)cinnamic acid, predomi...

General Information

Structure

Molecular Formula

C₁₀H₈O₄

Molecular Mass

192.16812

Exact Mass

192.04225874

Charge

InChI

InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+

InChIKey

QFQYZMGOKIROEC-DUXPYHPUSA-N

Canonic Smiles

OC(=O)/C=C/c1ccc2c(c1)OCO2

Isomeric Smiles

c12c(OCO1)ccc(/C=C/C(=O)O)c2

Calculated Properties

JChem

Acid pKa

3.5510597

H Acceptors

H Donor

LogD (pH = 5.5)

-0.18321599

LogD (pH = 7.4)

-1.6001791

Log P

1.7593198

Molar Refractivity

48.8268

Polarizability

18.701979

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

IUPAC Traditional name

3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

Synonyms

3-(1,3-benzodioxol-5-yl)acrylic acid3,4-(Methylenedioxy)cinnamic acid, predominantly trans3,4-(亚甲二氧)肉桂酸，反式为主(2E)-3-(1,3-Benzodioxol-5-yl)acrylic acid3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid(E)-3-(benzo[d][1,3]dioxol-5-yl)acrylic acid3,4-(亚甲二氧基)肉桂酸, 主体成分为反式3-(1,3-Benzodioxol-5-yl)propenoic acid(E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acid(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acidtrans-3,4-(Methylenedioxy)cinnamic Acid(E)-3,4-(Methylenedioxy)cinnamic Acid(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoic Acid(E)-3-(3,4-Methylenedioxyphenyl)acrylic Acid3-(3,4-Methylenedioxyphenyl)-2E-propenoic Acidtrans-3-(3,4-Methylenedioxyphenyl)-2-propenoic Acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

EC Number

PubChem SID