3-bromo-4-fluoro-5-nitrobenzoic acid

3-bromo-4-fluoro-5-nitrobenzoic acid

CAS: 1290117-21-3

Formula: C7H3BrFNO4

SMILES: OC(=O)C1=CC(Br)=C(F)C(=C1)[N+]([O-])=O

IUPAC: 3-bromo-4-fluoro-5-nitrobenzoic acid

InChI: InChI=1S/C7H3BrFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12)

Composition: C (31.85%), H (1.15%), Br (30.27%), F (7.20%), N (5.31%), O (24.24%)

Molar Mass: 264.006

Atom Count: 17

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	262.922949
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	DEPOWDIDJDBOFC-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.47
Topological Polar Surface Area	80.44
Polarizability	17.69
Ring Count	1
Rotatable Bond Count	2

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