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

• ChemBase ID: 242623
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(c(ccc(c1)OC)CCl)C
• Canonical SMILES: COc1ccc(c(c1)C)CCl
• InChI: InChI=1S/C9H11ClO/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,6H2,1-2H3
• InChIKey: AQMNBXSAFVAZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18398326
• PubChem SID: 164298533
• PubChem CID: 11052087

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: 18.26276 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%