1-fluoro-4-methoxy-2-methylbenzene

• ChemBase ID: 7364
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: c1c(c(cc(c1)OC)C)F
• Canonical SMILES: COc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H9FO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
• InChIKey: XZBXPBDJLUJLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-fluoro-4-methoxy-2-methylbenzene
• Synonyms: 4-Fluoro-3-methylanisole; 2-Fluoro-5-methoxytoluene; 4-Fluoro-3-methylanisole 97%; 4-Fluoro-3-methylanisole; 4-氟-3-甲基苯甲醚

Database IDs

• CAS Number: 2338-54-7
• MDL Number: MFCD00042293
• Beilstein Number: 2080015
• PubChem SID: 160970671; 24860467
• PubChem CID: 137546

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: 14.27597 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-175 °C/762 mmHg(lit.); 174-175°C/762mm; 174-175°C; 174-177°C
• Flash Point: 145.4 °F; 62°C(143°F); 63 °C; 63°C
• Density: 1.07; 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.492; 1.4920; n20/D 1.492(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 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%; 98%
• Linear Formula: FC6H3(CH3)OCH3

DETAILS

Sigma Aldrich - 337242

Packaging
5, 25 g in glass bottle