1-chloro-3-fluoro-2-methoxybenzene

• ChemBase ID: 7659
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1ccc(c(c1F)OC)Cl
• Canonical SMILES: COc1c(F)cccc1Cl
• InChI: InChI=1S/C7H6ClFO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
• InChIKey: QASFEHCRPLPGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-methoxybenzene
• Synonyms: 1-Chloro-3-fluoro-2-methoxybenzene; 2-Chloro-6-fluoroanisole 97+%; 2-Chloro-6-fluoroanisole; 2-Chloro-6-fluoroanisole; 2-氯-6-氟苯甲醚

Database IDs

• CAS Number: 53145-38-3
• MDL Number: MFCD01631573
• PubChem SID: 160970966
• PubChem CID: 2773581

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: 14.477042 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 69°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%