2-chlorobiphenylene

• ChemBase ID: 76475
• Molecular Formular: C12H7Cl
• Molecular Mass: 186.63698
• Monoisotopic Mass: 186.0236279
• SMILES: Clc1cc2c(cc1)c1ccccc21
• Canonical SMILES: Clc1ccc2c(c1)c1c2cccc1
• InChI: InChI=1S/C12H7Cl/c13-8-5-6-11-9-3-1-2-4-10(9)12(11)7-8/h1-7H
• InChIKey: NCEVZHIJEFVYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobiphenylene
• IUPAC Traditional name: 2-chlorobiphenylene
• Synonyms: 2-Chlorobiphenylene

Database IDs

• CAS Number: 50558-21-9
• MDL Number: MFCD02258859
• PubChem SID: 162041379
• PubChem CID: 21834836

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8984954
• LogD (pH = 7.4): 3.8984954
• Log P: 3.8984954
• Molar Refractivity: 55.0772 cm^3
• Polarizability: 23.944223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66°C