1-(chloromethyl)-4,5-dimethoxy-2-methylbenzene

• ChemBase ID: 233151
• Molecular Formular: C10H13ClO2
• Molecular Mass: 200.66202
• Monoisotopic Mass: 200.06040734
• SMILES: c1(c(cc(c(c1)CCl)C)OC)OC
• Canonical SMILES: COc1cc(CCl)c(cc1OC)C
• InChI: InChI=1S/C10H13ClO2/c1-7-4-9(12-2)10(13-3)5-8(7)6-11/h4-5H,6H2,1-3H3
• InChIKey: OXBVKIJNKCCFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4,5-dimethoxy-2-methylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-4,5-dimethoxy-2-methylbenzene
• Synonyms: 1-(chloromethyl)-4,5-dimethoxy-2-methylbenzene

Database IDs

• CAS Number: 7537-05-5
• MDL Number: MFCD06655002
• PubChem SID: 164289061
• PubChem CID: 3416318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7585669
• LogD (pH = 7.4): 2.7585669
• Log P: 2.7585669
• Molar Refractivity: 53.8925 cm^3
• Polarizability: 20.79431 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 27°C
• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%