Benzamide,4-bromo-2-hydroxy- 5428-40-0 98%
【Name】
Benzamide,4-bromo-2-hydroxy-
【Iupac name】
4-bromo-2-hydroxybenzamide
【CAS Registry number】
5428-40-0
【Synonyms】
NSC 12928
【Molecular Formula】
C7H6 Br N O2 (Products with the same molecular formula)
【Molecular Weight】
216.03
【Inchi】
InChI=1/C7H6BrNO2/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3,10H,(H2,9,11)
【Canonical SMILES】
C1=CC(=C(C=C1Br)O)C(=O)N
【MOL File】
5428-40-0.mol
Chemical and Physical Properties
【Density】
1.759g/cm3
【Boiling Point】
329.4°Cat760mmHg
【Refractive Index】
1.649
【Flash Point】
153°C
【Computed Properties】
Molecular Weight:216.03204 [g/mol]
Molecular Formula:C7H6BrNO2
XLogP3:2.6
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:7
Exact Mass:214.958191
MonoIsotopic Mass:214.958191
Topological Polar Surface Area:63.3
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
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4
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