1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-(difluoromethoxy)-3-hydroxybenzoate

2.1.2 InChI

InChI=1S/C9H8F2O4/c1-14-8(13)5-2-3-7(6(12)4-5)15-9(10)11/h2-4,9,12H,1H3

2.1.3 InChI Key

SJYHAEKKPKGTPG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1159429-52-3

2. Benzoic Acid, 4-(difluoromethoxy)-3-hydroxy-, Methyl Ester

3. Schembl2910822

4. Mfcd24728664

5. Akos025401868

6. Ac-26561

7. Cs-16588

8. Methyl4-(difluoromethoxy)-3-hydroxybenzoate

9. Cs-0101067

10. D76144

11. 3-hydroxy-4-(difluoromethoxy)-benzoic Acid Methyl Ester

2.3 Create Date

2012-04-02

3 Chemical and Physical Properties

Molecular Formula	C₉H₈F₂O₄
Molecular Weight	218.15 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.8
Heavy Atom Count	15
Formal Charge	0
Complexity	222
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

Methyl 4-(difluoromethoxy)-3-hydroxybenzoate