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7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one structure
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one structure

7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one

Iupac Name:7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CAS No.:2894-61-3
Molecular Weight:315.16464
1. Names and Identifiers
1.1 Name
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one
1.2 Synonyms

5-Phenyl-7-bromo-1,3-dihydro-2H-1,4-benzodiazepine-2-one 7-Bromo-5-(phenyl)-1H-1,4-benzodiazepin-2(3H)-one 7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one 7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one 7-Bromo-5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one 7-Bromo-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one 7-Bromo-5-phenyl-1H-1,4-benzodiazepine-2(3H)-one 7-bromo-5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one

1.3 CAS No.
2894-61-3
1.4 CID
76167
1.5 Molecular Formula
C15H11BrN2O (isomer)
1.6 Inchi
InChI=1S/C15H11BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
1.7 InChkey
ATCCWKYKHCKDGT-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3
1.9 Isomers Smiles
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3
2. Properties
3.1 Density
1.51
3.1 Boiling point
464.8°Cat760mmHg
3.1 Refractive index
1.68
3.1 Flash Point
234.9°C
3.1 Vapour pressure
8.13E-09mmHg at 25°C
3.1 pKa
11.72±0.70(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:315.16464g/mol
  • Molecular Formula:C15H11BrN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:314.00548
  • Monoisotopic Mass:314.00548
  • Complexity:376
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.5
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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