CAS 7206-70-4|4-amino-5-chloro-2-methoxybenzoic acid|4-amino-5-chloro-2-methoxybenzoic acid|4-amino-5-chloro-2-methoxybenzoic acid|5-Chloro-4-amino-2-ethoxybenzoic acid|4-Amino-5-chloro-o-anisic aci...

General Information

Structure

Molecular Formula

C₈H₈ClNO₃

Molecular Mass

201.60702

Exact Mass

201.0192708

Charge

InChI

InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)

InChIKey

RVEATKYEARPWRE-UHFFFAOYSA-N

Canonic Smiles

COc1cc(N)c(cc1C(=O)O)Cl

Isomeric Smiles

O=C(c1c(cc(c(c1)Cl)N)OC)O

Calculated Properties

JChem

Acid pKa

4.225298

H Acceptors

H Donor

LogD (pH = 5.5)

-0.048205722

LogD (pH = 7.4)

-1.7689992

Log P

1.2482762

Molar Refractivity

49.2826

Polarizability

18.300184

Polar Surface Area

72.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-amino-5-chloro-2-methoxybenzoic acid5-Chloro-4-amino-2-ethoxybenzoic acid4-Amino-5-chloro-o-anisic acid2-Methoxy-4-amino-5-chlorobenzoic Acid5-Chloro-4-amino-2-methoxybenzoic Acid4-Amino-5-chloro-2-methoxybenzoic acid4-氨基-5-氯-2-甲氧基苯甲酸4-氨基-5-氯-邻茴香酸

IUPAC name

4-amino-5-chloro-2-methoxybenzoic acid

IUPAC Traditional name

4-amino-5-chloro-2-methoxybenzoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00038794

EC Number

230-582-3

CAS Number

7206-70-4