1-[chloro(phenyl)methyl]-2-methylbenzene

• ChemBase ID: 251494
• Molecular Formular: C14H13Cl
• Molecular Mass: 216.70602
• Monoisotopic Mass: 216.0705781
• SMILES: c1(C(c2ccccc2)Cl)c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)Cl
• InChI: InChI=1S/C14H13Cl/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14H,1H3
• InChIKey: VTZTUKIBJQCCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(phenyl)methyl]-2-methylbenzene
• IUPAC Traditional name: 1-[chloro(phenyl)methyl]-2-methylbenzene
• Synonyms: 1-[chloro(phenyl)methyl]-2-methylbenzene

Database IDs

• CAS Number: 41870-52-4
• MDL Number: MFCD00972765
• PubChem SID: 164307404
• PubChem CID: 10798787

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8581495
• LogD (pH = 7.4): 4.8581495
• Log P: 4.8581495
• Molar Refractivity: 65.2489 cm^3
• Polarizability: 25.37026 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.721

Product Information

• Purity: 95%