2-(chloromethyl)-1,4-dimethoxybenzene

• ChemBase ID: 8411
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: c1(cc(c(cc1)OC)CCl)OC
• Canonical SMILES: COc1ccc(c(c1)CCl)OC
• InChI: InChI=1S/C9H11ClO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
• InChIKey: NJBICLSFUUJIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-(chloromethyl)-1,4-dimethoxybenzene
• Synonyms: 2,5-Dimethoxybenzyl chloride; 2,5-Dimethoxy benzyl chloride

Database IDs

• CAS Number: 3840-27-5
• MDL Number: MFCD00092195
• PubChem SID: 160971718
• PubChem CID: 291194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2451453
• LogD (pH = 7.4): 2.2451453
• Log P: 2.2451453
• Molar Refractivity: 48.8513 cm^3
• Polarizability: 19.032305 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 98%