1-benzyl-2-chlorobenzene

• ChemBase ID: 8536
• Molecular Formular: C13H11Cl
• Molecular Mass: 202.67944
• Monoisotopic Mass: 202.05492803
• SMILES: c1cc(c(cc1)Cc1ccccc1)Cl
• Canonical SMILES: Clc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C13H11Cl/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: IKKSPFNZXBWDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-chlorobenzene
• IUPAC Traditional name: 1-benzyl-2-chlorobenzene
• Synonyms: 2-Chlorodiphenylmethane

Database IDs

• CAS Number: 29921-41-3
• MDL Number: MFCD00079728
• PubChem SID: 160971843
• PubChem CID: 123431

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6690845
• LogD (pH = 7.4): 4.6690845
• Log P: 4.6690845
• Molar Refractivity: 60.6 cm^3
• Polarizability: 23.576378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97°C/1mm
• Density: 1.12

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%