1-chloro-2-methoxy-4-methylbenzene

• ChemBase ID: 798075
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1(c(cc(cc1)C)OC)Cl
• Canonical SMILES: COc1cc(C)ccc1Cl
• InChI: InChI=1S/C8H9ClO/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1-2H3
• InChIKey: KBRLTYHUJDMMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1-chloro-2-methoxy-4-methylbenzene
• Synonyms: 1-Chloro-2-methoxy-4-methyl-benzene

Database IDs

• CAS Number: 73909-16-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9330406
• LogD (pH = 7.4): 2.9330406
• Log P: 2.9330406
• Molar Refractivity: 42.3672 cm^3
• Polarizability: 16.48977 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%