4-fluoro-2-methoxy-1-methylbenzene

• ChemBase ID: 100071
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: O(c1c(ccc(c1)F)C)C
• Canonical SMILES: COc1cc(F)ccc1C
• InChI: InChI=1S/C8H9FO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,1-2H3
• InChIKey: CXTIUQIZWCABPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95729-22-9
• MDL Number: MFCD00673008
• PubChem SID: 162087345
• PubChem CID: 2774573

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: 14.275232 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4940

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%