1-chloro-2-methyl-3-phenylbenzene

• ChemBase ID: 138476
• Molecular Formular: C13H11Cl
• Molecular Mass: 202.67944
• Monoisotopic Mass: 202.05492803
• SMILES: Cc1c(cccc1Cl)c1ccccc1
• Canonical SMILES: Cc1c(Cl)cccc1c1ccccc1
• InChI: InChI=1S/C13H11Cl/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11/h2-9H,1H3
• InChIKey: JNXJARJANRFDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-3-phenylbenzene
• IUPAC Traditional name: 1-chloro-2-methyl-3-phenylbenzene
• Synonyms: 3-Chloro-2-methylbiphenyl; 3-氯-2-甲基联苯

Database IDs

• CAS Number: 20261-24-9
• MDL Number: MFCD00134199
• PubChem SID: 24862241; 162232731
• PubChem CID: 4601832

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7379375
• LogD (pH = 7.4): 4.7379375
• Log P: 4.7379375
• Molar Refractivity: 61.0402 cm^3
• Polarizability: 24.994278 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-105 °C/0.65 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.137 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.601(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: C6H5C6H3(CH3)Cl

DETAILS

Sigma Aldrich - 361623

Packaging
100 g in glass bottle