(1-phenylethenyl)benzene

• ChemBase ID: 145833
• Molecular Formular: C14H12
• Molecular Mass: 180.24508
• Monoisotopic Mass: 180.09390038
• SMILES: C=C(c1ccccc1)c1ccccc1
• Canonical SMILES: C=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2
• InChIKey: ZMYIIHDQURVDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylethenyl)benzene
• IUPAC Traditional name: 1,1-diphenylethylene
• Synonyms: 1,1-Diphenylethylene; 1,1-二苯乙烯; 1,1-联苯基乙烯

Database IDs

• CAS Number: 530-48-3
• EC Number: 208-482-6
• MDL Number: MFCD00008583
• Beilstein Number: 1099062
• Merck Index: 143323
• PubChem SID: 162240035; 24893616; 24866755
• PubChem CID: 10740

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1431465
• LogD (pH = 7.4): 4.1431465
• Log P: 4.1431465
• Molar Refractivity: 69.297 cm^3
• Polarizability: 23.588472 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-7°C; 6 °C(lit.)
• Boiling Point: 270-271 °C(lit.); 270-271°C
• Flash Point: 113 °C; 136°C(276°F); 235.4 °F
• Density: 1.021 g/mL at 25 °C(lit.); 1.023
• Refractive Index: 1.6065; n20/D 1.608(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (C6H5)2C=CH2

DETAILS

Sigma Aldrich - D206806

Packaging
5, 10, 25 g in glass bottle