4-ethyl-5-fluoro-2-methoxyphenol

• ChemBase ID: 97157
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: Oc1c(cc(c(c1)F)CC)OC
• Canonical SMILES: CCc1cc(OC)c(cc1F)O
• InChI: InChI=1S/C9H11FO2/c1-3-6-4-9(12-2)8(11)5-7(6)10/h4-5,11H,3H2,1-2H3
• InChIKey: KJKDEXSEEDJRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-fluoro-2-methoxyphenol
• IUPAC Traditional name: 4-ethyl-5-fluoro-2-methoxyphenol
• Synonyms: 5-Ethyl-4-fluoro-2-hydroxyanisole; 5-Ethyl-4-fluoro-2-hydroxyphenyl methyl ether; 4-Ethyl-5-fluoro-2-methoxyphenol

Database IDs

• CAS Number: 1065076-45-0
• MDL Number: MFCD11101442
• PubChem SID: 162083770
• PubChem CID: 45933640

CALCULATED PROPERTIES

• Acid pKa: 9.403547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6126473
• LogD (pH = 7.4): 2.6084442
• Log P: 2.6127012
• Molar Refractivity: 44.3607 cm^3
• Polarizability: 16.752722 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Air Sensitive/Store under Argon