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9-[1,1'-biphenyl]-4-yl-10-bromo-anthracene structure
9-[1,1'-biphenyl]-4-yl-10-bromo-anthracene structure

9-[1,1'-biphenyl]-4-yl-10-bromo-anthracene

Iupac Name:9-bromo-10-(4-phenylphenyl)anthracene
CAS No.: 400607-05-8
Molecular Weight:409.3
Modify Date.: 2022-11-23 12:02
1. Names and Identifiers
1.1 Name
9-[1,1'-biphenyl]-4-yl-10-bromo-anthracene
1.2 Synonyms

10-bromo-9-(4-biphenyl)-indole 9-([1,1'-Biphenyl]-4-yl)-10-bromoanthracene 9-(4′-Biphenylyl)-10-bromoanthracene 9-(4-biphenyl)-10-bromoanthracene 9-(4-Biphenylyl)-10-bromoanthracene 9-(biphenyl-4-yl)-10-broMoanthracene 9-[1,1′-Biphenyl]-4-yl-10-bromoanthracene 9-[1,1'-Biphenyl]-4-yl-10-bromoanthracene 9-bromo-10-(4-phenylphenyl)anthracene Anthracene, 9-[1,1′-biphenyl]-4-yl-10-bromo- Anthracene, 9-[1,1'-biphenyl]-4-yl-10-broMo-

1.3 CAS No.
400607-05-8
1.4 CID
21076372
1.5 Molecular Formula
C26H17Br (isomer)
1.6 Inchi
InChI=1S/C26H17Br/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17H
1.7 InChkey
VCJIOUBBOCVHPE-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C=CC=CC4=C(C5=CC=CC=C53)Br
1.9 Isomers Smiles
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C=CC=CC4=C(C5=CC=CC=C53)Br
2. Properties
3.1 Density
1.344
3.1 Melting point
251.0 to 255.0 deg-C
3.1 Boiling point
559.0±19.0 °C(Predicted)
3.1 Refractive index
1.709
3.1 Flash Point
284.1±15.9 °C
3.1 PSA
0.00000
3.1 logP
8.08950
3.1 Appearance
Light yellow to Yellow to Orange powder to crystal
3.2 StorageTemp
Sealed in dry,Room Temperature
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

5. Computational chemical data
  • Molecular Weight: 409.3g/mol
  • Molecular Formula: C26H17Br
  • Compound Is Canonicalized: True
  • XLogP3-AA: 8.4
  • Exact Mass: 408.05136
  • Monoisotopic Mass: 408.05136
  • Complexity: 449
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 27
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB4AAAAEAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGABAAAABrACAGAAwAMAAAACAAiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgMAOwgACEAAQgACEAAQgACEAAAAAAAAAAA==
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