1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dichloro-3-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H6Cl2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)

2.1.3 InChI Key

KYAATGSGTLPBHN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1Cl)C(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83277-23-0

2. Benzoic Acid, 2,4-dichloro-3-methyl-

3. 2,4-dichloro-3-methylbenzoicacid

4. Dichloro-3-methylbenzoic Acid

5. Schembl108571

6. Dtxsid10530843

7. 2,4-dichloro-3-methyl Benzoic Acid

8. Mfcd16659660

9. Zinc39429195

10. Akos016004420

11. Ac-31085

12. Ds-13245

13. Cs-0061146

14. O10589

15. A864282

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₆Cl₂O₂
Molecular Weight	205.03 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	203.9744848 g/mol
Monoisotopic Mass	203.9744848 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 83277-23-0