1-chloro-4-fluoro-2-methoxybenzene

• ChemBase ID: 94446
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: O(c1c(ccc(c1)F)Cl)C
• Canonical SMILES: COc1cc(F)ccc1Cl
• InChI: InChI=1S/C7H6ClFO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3
• InChIKey: ULVPJKKERHMKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-chloro-4-fluoro-2-methoxybenzene
• Synonyms: 2-Chloro-5-fluoroanisole 98%

Database IDs

• CAS Number: 450-89-5
• MDL Number: MFCD00042573
• PubChem SID: 162081100
• PubChem CID: 2724520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5623212
• LogD (pH = 7.4): 2.5623212
• Log P: 2.5623212
• Molar Refractivity: 37.5424 cm^3
• Polarizability: 14.469954 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.28

Safety Information

• Storage Warning: Irritant