4-fluoro-1-methoxy-2-methylbenzene

• ChemBase ID: 7209
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: c1c(cc(c(c1)OC)C)F
• Canonical SMILES: COc1ccc(cc1C)F
• InChI: InChI=1S/C8H9FO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3
• InChIKey: QXOBYWRKNIDHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 399-54-2
• EC Number: 000-000-0
• MDL Number: MFCD00143319
• Beilstein Number: 2517140
• PubChem SID: 160970516
• PubChem CID: 136239

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: 14.2754345 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C/4mm; 69-70°C/4mm
• Refractive Index: 1.4910

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%