1-(chloromethyl)-3,5-dimethylbenzene

• ChemBase ID: 111961
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: Cc1cc(CCl)cc(C)c1
• Canonical SMILES: ClCc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H11Cl/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3
• InChIKey: FYNVRRYQTHUESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-3,5-dimethylbenzene
• Synonyms: CHLOROMESITYLENE; 1-(chloromethyl)-3,5-dimethylbenzene

Database IDs

• CAS Number: 2745-54-2
• MDL Number: MFCD10566028
• PubChem SID: 162096757
• PubChem CID: 137700

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5873306
• LogD (pH = 7.4): 3.5873306
• Log P: 3.5873306
• Molar Refractivity: 46.0073 cm^3
• Polarizability: 17.512606 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05221978

MP Biomedicals Rare Chemical collection