1-methyl-4-phenylbenzene

• ChemBase ID: 108720
• Molecular Formular: C13H12
• Molecular Mass: 168.23438
• Monoisotopic Mass: 168.09390038
• SMILES: Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: ZZLCFHIKESPLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylbenzene
• IUPAC Traditional name: 4-methyl-1,1'-biphenyl
• Synonyms: 4-Methylbiphenyl; 4-Phenyltoluene; 4-METHYLBIPHENYL; 4-Phenyltoluene; 4-Methylbiphenyl; 4-甲基联苯; 4-苯基甲苯; 4-甲基联苯; 4-苯基甲苯

Database IDs

• CAS Number: 644-08-6
• EC Number: 211-409-0
• MDL Number: MFCD00008544
• Beilstein Number: 1904468
• PubChem SID: 162094176; 24898439; 24901539
• PubChem CID: 12566
• FEMA ID: 3186
• Council of Europe Number: 2292
• Flavis Number: 1.011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1338925
• LogD (pH = 7.4): 4.1338925
• Log P: 4.1338925
• Molar Refractivity: 56.2354 cm^3
• Polarizability: 23.293167 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47 °C(lit.); 44-48°C; 45-50 °C
• Boiling Point: 267-268 °C; 267-268 °C(lit.); 267-268°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.015
• Organoleptic: chocolate; fennel; spicy; minty; herbaceous

Safety Information

• RTECS: DV5460000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Linear Formula: C6H5C6H4CH3

DETAILS

MP Biomedicals - 05208483

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P36606

Packaging
1, 10 g in glass bottle

Sigma Aldrich - W318604

Biochem/physiol Actions
Taste at 12 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle