1-chloro-2-fluoro-4-methoxybenzene

• ChemBase ID: 94447
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: O(c1cc(c(cc1)Cl)F)C
• Canonical SMILES: COc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H6ClFO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: FAVMSTGWFRDCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-4-methoxybenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-4-methoxybenzene
• Synonyms: 1-Chloro-2-fluoro-4-methoxybenzene; 4-Chloro-3-fluoroanisole 98%

Database IDs

• CAS Number: 501-29-1
• MDL Number: MFCD00042570
• PubChem SID: 162081101
• PubChem CID: 2724521

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: 14.47477 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-204°C
• Density: 1.29
• Refractive Index: 1.5168

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%