2-(chloromethyl)-1,3-dimethylbenzene

• ChemBase ID: 8453
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1ccc(c(c1C)CCl)C
• Canonical SMILES: ClCc1c(C)cccc1C
• InChI: InChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6H2,1-2H3
• InChIKey: HPVRFWQMBYLJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(chloromethyl)-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethylbenzyl chloride; 2-(Chloromethyl)-1,3-dimethylbenzene; 2-(Chloromethyl)-m-xylene; 2-(chloromethyl)-1,3-dimethylbenzene

Database IDs

• CAS Number: 5402-60-8
• MDL Number: MFCD01310815
• PubChem SID: 160971760
• PubChem CID: 221154

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: 17.513067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C
• Boiling Point: 70°C/5mm
• Hydrophobicity(logP): 3.602

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 95%; 98%; 99%