2-bromo-4-fluoro-5-methoxybenzoic acid

2-bromo-4-fluoro-5-methoxybenzoic acid

CAS: 1007455-21-1

Formula: C8H6BrFO3

SMILES: COC1=CC(C(O)=O)=C(Br)C=C1F

IUPAC: 2-bromo-4-fluoro-5-methoxybenzoic acid

InChI: InChI=1S/C8H6BrFO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,1H3,(H,11,12)

Composition: C (38.58%), H (2.43%), Br (32.09%), F (7.63%), O (19.27%)

Molar Mass: 249.035

Atom Count: 19

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	247.948435
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	HECJSMILDFGZPA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.62
Topological Polar Surface Area	46.53
Polarizability	18.06
Ring Count	1
Rotatable Bond Count	2

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