2-(chloromethyl)-1-methoxy-4-methylbenzene

• ChemBase ID: 249457
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(c(ccc(c1)C)OC)CCl
• Canonical SMILES: ClCc1cc(C)ccc1OC
• InChI: InChI=1S/C9H11ClO/c1-7-3-4-9(11-2)8(5-7)6-10/h3-5H,6H2,1-2H3
• InChIKey: FTWAMZVALPAXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-(chloromethyl)-1-methoxy-4-methylbenzene
• Synonyms: 2-(chloromethyl)-1-methoxy-4-methylbenzene

Database IDs

• CAS Number: 7048-41-1
• MDL Number: MFCD06655823
• PubChem SID: 164305367
• PubChem CID: 4962401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.916238
• LogD (pH = 7.4): 2.916238
• Log P: 2.916238
• Molar Refractivity: 47.4293 cm^3
• Polarizability: 18.262142 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%