2-chloro-1-methoxy-4-methylbenzene

• ChemBase ID: 7509
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1c(c(cc(c1)C)Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H9ClO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
• InChIKey: VUZBRBKYGIQXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-chloro-1-methoxy-4-methylbenzene
• Synonyms: 3-Chloro-4-methoxytoluene

Database IDs

• CAS Number: 22002-44-4
• MDL Number: MFCD00060649
• PubChem SID: 160970816
• PubChem CID: 140873

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: 16.49246 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/22mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%