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Benzeneacetaldehyde,4-bromo-a-oxo- (4-BROMO-PHENYL)-OXO-ACETALDEHYDE 5195-29-9
Identification and Related Records
【Name】
Benzeneacetaldehyde,4-bromo-a-oxo-
【Iupac name】
2-(4-bromophenyl)-2-oxoacetaldehyde
【CAS Registry number】
5195-29-9
【Synonyms】
Glyoxal,(p-bromophenyl)- (6CI,7CI,8CI)
(p-Bromophenyl)glyoxal
4-Bromophenylglyoxal
NSC 32251
【Molecular Formula】
C8H5 Br O2 (Products with the same molecular formula)
【Molecular Weight】
213.03
【Inchi】
InChI=1/C8H5BrO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H
【Canonical SMILES】
C1=CC(=CC=C1C(=O)C=O)Br
【MOL File】
5195-29-9.mol
Chemical and Physical Properties
【Density】
1.584g/cm3
【Boiling Point】
271.2°Cat760mmHg
【Refractive Index】
1.57
【Flash Point】
105.9°C
【Computed Properties】
Molecular Weight:213.0281 [g/mol]
Molecular Formula:C8H5BrO2
XLogP3:2.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:211.947292
MonoIsotopic Mass:211.947292
Topological Polar Surface Area:34.1
Heavy Atom Count:11
Formal Charge:0
Complexity:160
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:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:6
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