4-chloro-2-methoxy-1-methylbenzene

• ChemBase ID: 77560
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: O(c1c(ccc(c1)Cl)C)C
• Canonical SMILES: COc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H9ClO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
• InChIKey: RFZOGPABZLMDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-1-methylbenzene
• IUPAC Traditional name: 4-chloro-2-methoxy-1-methylbenzene
• Synonyms: 4-Chloro-2-methoxytoluene; 5-Chloro-2-methylanisole

Database IDs

• CAS Number: 40794-04-5
• MDL Number: MFCD07368289
• PubChem SID: 162042432
• PubChem CID: 292858

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: 16.47289 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant