1-(chloromethyl)-2,3-dimethylbenzene

• ChemBase ID: 179957
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: C(c1c(c(ccc1)C)C)Cl
• Canonical SMILES: ClCc1cccc(c1C)C
• InChI: InChI=1S/C9H11Cl/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,6H2,1-2H3
• InChIKey: CHMJJIHXWABUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,3-dimethylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,3-dimethylbenzene
• Synonyms: 2,3-Dimethylbenzyl chloride; 1-(Chloromethyl)-2,3-dimethylbenzene

Database IDs

• CAS Number: 13651-55-3
• PubChem SID: 164235867
• PubChem CID: 347037

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: 17.512735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%