1-fluoro-2-methoxy-4-methylbenzene

• ChemBase ID: 93057
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: O(c1c(ccc(c1)C)F)C
• Canonical SMILES: COc1cc(C)ccc1F
• InChI: InChI=1S/C8H9FO/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1-2H3
• InChIKey: MOFZLPPSEOEXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1-fluoro-2-methoxy-4-methylbenzene
• Synonyms: 4-Fluoro-3-methoxytoluene; 2-Fluoro-5-methylanisole 98%; 2-Fluoro-5-methylanisole; 1-Fluoro-2-Methoxy-4-Methylbenzene; 2-氟-5-甲基苯甲醚

Database IDs

• CAS Number: 63762-78-7
• EC Number: 000-000-0
• MDL Number: MFCD00665791
• Beilstein Number: 1862329
• PubChem SID: 162079755; 24879620
• PubChem CID: 2737372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4716978
• LogD (pH = 7.4): 2.4716978
• Log P: 2.4716978
• Molar Refractivity: 37.7788 cm^3
• Polarizability: 14.274732 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176-177 °C(lit.); 93-95°C/30mm; 93-95°C/30mm
• Flash Point: 172.4 °F; 71°C(159°F); 78 °C; 78°C
• Density: 1.07; 1.070; 1.070 g/mL at 25 °C(lit.)
• Refractive Index: 1.4953; n20/D 1.4950(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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-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: 96%; 97%
• Linear Formula: FC6H3(CH3)OCH3

DETAILS

Sigma Aldrich - 559539

Packaging
1, 5 g in glass bottle