biphenylene-1-carbonyl chloride

• ChemBase ID: 101159
• Molecular Formular: C13H7ClO
• Molecular Mass: 214.64708
• Monoisotopic Mass: 214.01854252
• SMILES: c12c(c3c1cccc3)cccc2C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc2c1c1ccccc21
• InChI: InChI=1S/C13H7ClO/c14-13(15)11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h1-7H
• InChIKey: NLSBARINANPMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: biphenylene-1-carbonyl chloride
• IUPAC Traditional name: biphenylene-1-carbonyl chloride
• Synonyms: 1-biphenylenecarbonyl chloride

Database IDs

• CAS Number: 844891-07-2
• MDL Number: MFCD06658973
• PubChem SID: 162087496
• PubChem CID: 2795478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4853632
• LogD (pH = 7.4): 3.4853632
• Log P: 3.4853632
• Molar Refractivity: 61.3871 cm^3
• Polarizability: 25.729952 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH