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2D Structure
Also known as: 79538-30-0, Mfcd23135649, Methyl2,6-difluoro-4-methylbenzoate, Schembl12121020, Dtxsid90629249, Ac2383
Molecular Formula
C9H8F2O2
Molecular Weight
186.15  g/mol
InChI Key
UEZGFCDNTINKED-UHFFFAOYSA-N

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 Weight 186.15 g/mol
Molecular Formula C9H8F2O2
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass186.04923582 g/mol
Monoisotopic Mass186.04923582 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1