1-chloro-3-fluoro-5-methoxybenzene

• ChemBase ID: 93501
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: O(c1cc(cc(c1)F)Cl)C
• Canonical SMILES: COc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H6ClFO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: XPZBNEWAZPZUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-5-methoxybenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-5-methoxybenzene
• Synonyms: 1-Chloro-3-fluoro-5-methoxybenzene; 3-Chloro-5-fluoroanisole; 3-Chloro-5-fluoroanisole; 3-氯-5-氟苯甲醚

Database IDs

• CAS Number: 202925-08-4
• MDL Number: MFCD00070770
• PubChem SID: 162080186; 24877641
• PubChem CID: 2779258

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: 14.460818 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189 °C(lit.); 189°C
• Flash Point: 174.2 °F; 79 °C; 79.4°C
• Density: 1.265; 1.265 g/mL at 25 °C(lit.)
• Refractive Index: 1.511; n20/D 1.511(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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 - 529060

Packaging
10 g in glass bottle