3-bromo-5-fluoro-2-methylbenzoic acid

3-bromo-5-fluoro-2-methylbenzoic acid

CAS: 1187318-52-0

Formula: C8H6BrFO2

SMILES: CC1=C(Br)C=C(F)C=C1C(O)=O

IUPAC: 3-bromo-5-fluoro-2-methylbenzoic acid

InChI: InChI=1S/C8H6BrFO2/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3H,1H3,(H,11,12)

Composition: C (41.23%), H (2.60%), Br (34.29%), F (8.15%), O (13.73%)

Molar Mass: 233.036

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	231.953521
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	AAKUFRPQXGQYHN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.19
Topological Polar Surface Area	37.3
Polarizability	17.21
Ring Count	1
Rotatable Bond Count	1

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