benzylbenzene

• ChemBase ID: 127133
• Molecular Formular: C13H12
• Molecular Mass: 168.23438
• Monoisotopic Mass: 168.09390038
• SMILES: c1c(cccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: CZZYITDELCSZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylbenzene
• IUPAC Traditional name: diphenylmethane
• Synonyms: benzylbenzene; Diphenylmethane; Methylenedibenzene; Diphenylmethane; 1,1'-亚甲基二苯; 苄基苯; 二苯基甲烷; 二苯甲烷

Database IDs

• CAS Number: 101-81-5
• EC Number: 202-978-6
• MDL Number: MFCD00004781
• Beilstein Number: 1904982
• Merck Index: 143328
• PubChem SID: 24893624; 24866958; 162221455; 24854401
• PubChem CID: 7580
• CHEBI ID: 38884
• CHEMBL: 1796022
• Chemspider ID: 7299
• MeSH Name: Diphenylmethane
• Wikipedia Title: Diphenylmethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0650396
• LogD (pH = 7.4): 4.0650396
• Log P: 4.0650396
• Molar Refractivity: 55.7952 cm^3
• Polarizability: 21.81146 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: nonpolar organic solvents
• Apperance: colourless oil
• Melting Point: 22-24 °C; 22-24 °C(lit.); 22-26°C; 24-26 °C
• Boiling Point: 262-264°C; 264 °C; 264 °C(lit.)
• Flash Point: >230 °F; 130 °C; 130°C(266°F); 266 °F
• Auto Ignition Point: 905 °F
• Density: 1.006 g/mL; 1.006 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.5770; n20/D 1.577(lit.)
• Vapor Pressure: <1 mmHg ( 77 °C)
• Vapor Density: 5.79 (vs air)

Safety Information

• RTECS: DA4976500
• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 50/53
• Safety Statements: 57
• TSCA Listed: 是
• GHS Pictograms: GHS09
• Main Hazard: flammable
• GHS Hazard statements: H400-H410-H303
• GHS Precautionary statements: P273-P312-P391-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%; 99+%
• Grade: purum
• Linear Formula: (C6H5)2CH2

DETAILS

Sigma Aldrich - D209317

Packaging
1 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - 240079

Packaging
50 g in glass bottle