2-chloro-4-fluoro-1-methoxybenzene

• ChemBase ID: 12374
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1c(cc(c(c1)OC)Cl)F
• Canonical SMILES: COc1ccc(cc1Cl)F
• InChI: InChI=1S/C7H6ClFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3
• InChIKey: RKCGJVGMRPKPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-methoxybenzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-methoxybenzene
• Synonyms: 2-Chloro-4-fluoroanisole; 2-Chloro-4-fluoroanisole; 2-Chloro-4-fluoro-1-methoxybenzene; 2-Chloro-4-fluoroanisole 98%; 2-氯-4-氟苯甲醚

Database IDs

• CAS Number: 2267-25-6
• MDL Number: MFCD00672965
• PubChem SID: 24873582; 160975681
• PubChem CID: 2773580

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: 14.477035 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-200 °C(lit.); 197-200°C; 197-200°C
• Flash Point: 168.8 °F; 76 °C; 76°C; 76°C(170°F)
• Density: 1.29; 1.29 g/mL at 25 °C(lit.); 1.290
• Refractive Index: 1.5190; n20/D 1.519(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(F)OCH3

DETAILS

Sigma Aldrich - 516740

Packaging
5 g in glass bottle