CAS 3919-76-4|3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole|3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|3-(2,6...

General Information

Structure

Molecular Formula

C₁₁H₇Cl₂NO₃

Molecular Mass

272.08418

Exact Mass

270.98029845

Charge

InChI

InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

InChIKey

WQXUUMUOERZZAE-UHFFFAOYSA-N

Canonic Smiles

Clc1cccc(c1c1noc(c1C(=O)O)C)Cl

Isomeric Smiles

n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)O

Calculated Properties

JChem

Acid pKa

3.9189513

H Acceptors

H Donor

LogD (pH = 5.5)

1.848655

LogD (pH = 7.4)

0.23239721

Log P

3.4361005

Molar Refractivity

64.2797

Polarizability

25.222607

Polar Surface Area

63.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-二氯苯基)-5-甲基异唑-4-羧酸5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic Acid3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic Acid

IUPAC name

3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

IUPAC Traditional name

3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

3919-76-4

MDL Number

MFCD00051658

EC Number

223-487-3