2-fluoro-1-methoxy-4-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 100199
• Molecular Formular: C11H13FO
• Molecular Mass: 180.2187232
• Monoisotopic Mass: 180.09504326
• SMILES: O(c1c(cc(cc1)CC(=C)C)F)C
• Canonical SMILES: COc1ccc(cc1F)CC(=C)C
• InChI: InChI=1S/C11H13FO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h4-5,7H,1,6H2,2-3H3
• InChIKey: CVPCPTQBSKTJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methoxy-4-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 2-fluoro-1-methoxy-4-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 3-(3-Fluoro-4-methoxyphenyl)-2-methylprop-1-ene; 2-Fluoro-4-(2-methylallyl)anisole

Database IDs

• MDL Number: MFCD07775005
• PubChem SID: 162086374
• PubChem CID: 24721747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3002086
• LogD (pH = 7.4): 3.3002086
• Log P: 3.3002086
• Molar Refractivity: 51.3069 cm^3
• Polarizability: 19.615435 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable