1,2-diphenyl-1H-indole

• ChemBase ID: 158730
• Molecular Formular: C20H15N
• Molecular Mass: 269.3398
• Monoisotopic Mass: 269.12044949
• SMILES: c1ccc(cc1)c1cc2ccccc2n1c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H15N/c1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h1-15H
• InChIKey: BRIKLJCDBBFRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenyl-1H-indole
• IUPAC Traditional name: 1,2-diphenylindole
• Synonyms: 1,2-Diphenylindole

Database IDs

• CAS Number: 18434-12-3
• EC Number: 242-311-6
• MDL Number: MFCD00033491
• PubChem SID: 24862372; 162252866
• PubChem CID: 87638

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.105
• LogD (pH = 7.4): 5.105
• Log P: 5.105
• Molar Refractivity: 97.1518 cm^3
• Polarizability: 37.199368 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)
• Boiling Point: 188-190 °C/0.2 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%
• Empirical Formula (Hill Notation): C20H15N

DETAILS

Sigma Aldrich - 363928

Packaging
5 g in glass bottle