1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2,6-difluoro-4-methylbenzoate

2.1.2 InChI

InChI=1S/C9H8F2O2/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4H,1-2H3

2.1.3 InChI Key

UEZGFCDNTINKED-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1)F)C(=O)OC)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79538-30-0

2. Mfcd23135649

3. Methyl2,6-difluoro-4-methylbenzoate

4. Schembl12121020

5. Dtxsid90629249

6. Ac2383

7. Zinc82046570

8. Cs-12192

9. Sy039516

10. Db-125076

11. Cs-0455846

12. A864846

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₈F₂O₂
Molecular Weight	186.15 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	186.04923582 g/mol
Monoisotopic Mass	186.04923582 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
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

CS-12192