3,4-difluoro-5-methylbenzoic acid

3,4-difluoro-5-methylbenzoic acid

CAS: 1017778-60-7

Formula: C8H6F2O2

SMILES: CC1=C(F)C(F)=CC(=C1)C(O)=O

IUPAC: 3,4-difluoro-5-methylbenzoic acid

InChI: InChI=1S/C8H6F2O2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,1H3,(H,11,12)

Composition: C (55.82%), H (3.51%), F (22.07%), O (18.59%)

Molar Mass: 172.131

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	172.033585759
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	RNAYJQUWVKDTJZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	38.79
Topological Polar Surface Area	37.3
Polarizability	13.99
Ring Count	1
Rotatable Bond Count	1

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