1-(biphenylen-2-yl)ethan-1-one

• ChemBase ID: 76466
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: O=C(c1cc2c(cc1)c1ccccc21)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)c1c2cccc1
• InChI: InChI=1S/C14H10O/c1-9(15)10-6-7-13-11-4-2-3-5-12(11)14(13)8-10/h2-8H,1H3
• InChIKey: MBOITOZRTPXJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(biphenylen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(biphenylen-2-yl)ethanone
• Synonyms: 2-Acetylbiphenylene; 2-Acetylbiphenylene; 2-乙酰基联苯撑

Database IDs

• CAS Number: 779-26-0
• MDL Number: MFCD00003559
• PubChem SID: 24859438; 162041370
• PubChem CID: 4347178

CALCULATED PROPERTIES

• Acid pKa: 16.02625
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8520982
• LogD (pH = 7.4): 2.8520982
• Log P: 2.8520982
• Molar Refractivity: 60.6752 cm^3
• Polarizability: 25.870754 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.); 137-139°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H10O