Free Chemical Databases
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[Synonyms]
4-Bromo-2-chlorobenzoic acid
2-Chloro-4-bromobenzoic acid
664014_ALDRICH
Benzoic acid, 4-bromo-2-chloro-
EINECS 261-911-9
ST5408664
TL8003799
59748-90-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 235.46246 [g/mol] Molecular Formula C7H4BrClO2 XLogP 3.1 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 1 Exact Mass 233.90832 MonoIsotopic Mass 233.90832 Topological Polar Surface Area 37.3 Heavy Atom Count 11 Formal Charge 0 Complexity 163 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-bromo-2-chlorobenzoic acid
Canonical SMILES: C1=CC(=C(C=C1Br)Cl)C(=O)O
InChI: InChI=1/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/f/h10H
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