1-fluoro-3-methoxy-5-methylbenzene

• ChemBase ID: 99660
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: O(c1cc(cc(c1)C)F)C
• Canonical SMILES: COc1cc(C)cc(c1)F
• InChI: InChI=1S/C8H9FO/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,1-2H3
• InChIKey: NXQRCQBERAYLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methoxy-5-methylbenzene
• IUPAC Traditional name: 1-fluoro-3-methoxy-5-methylbenzene
• Synonyms: 3-Fluoro-5-methoxytoluene; 1-Fluoro-3-methoxy-5-methylbenzene; 3-Fluoro-5-methylanisole 99%

Database IDs

• CAS Number: 160911-11-5
• MDL Number: MFCD13185608
• PubChem SID: 162085923
• PubChem CID: 21304350

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: 14.274761 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant