2-phenyl-1H-indene

• ChemBase ID: 149874
• Molecular Formular: C15H12
• Molecular Mass: 192.25578
• Monoisotopic Mass: 192.09390038
• SMILES: c1ccc(cc1)C1=Cc2ccccc2C1
• Canonical SMILES: c1ccc(cc1)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C15H12/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15/h1-10H,11H2
• InChIKey: BSBXLZYWGGAVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-indene
• IUPAC Traditional name: 2-phenyl-1H-indene
• Synonyms: 2-Phenylindene; 2-苯基茚

Database IDs

• CAS Number: 4505-48-0
• MDL Number: MFCD00239514
• PubChem SID: 24868265; 162244036
• PubChem CID: 353435

CALCULATED PROPERTIES

• Acid pKa: 17.71408
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2176085
• LogD (pH = 7.4): 4.2176085
• Log P: 4.2176085
• Molar Refractivity: 64.4328 cm^3
• Polarizability: 24.76357 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H12

DETAILS

Sigma Aldrich - 446300

Packaging
5 g in glass bottle