3-bromo-4-(trifluoromethyl)benzoic acid

3-bromo-4-(trifluoromethyl)benzoic acid

CAS: 581813-17-4

Formula: C8H4BrF3O2

SMILES: OC(=O)C1=CC=C(C(Br)=C1)C(F)(F)F

IUPAC: 3-bromo-4-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)

Composition: C (35.72%), H (1.50%), Br (29.70%), F (21.19%), O (11.89%)

Molar Mass: 269.017

Atom Count: 18

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	267.934677
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	OWNPWXHFRGDHMC-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.91
Topological Polar Surface Area	37.3
Polarizability	17.24
Ring Count	1
Rotatable Bond Count	2

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