3-(2H5)ethoxyphenol

• ChemBase ID: 168751
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1c(cccc1OCC)O
• Canonical SMILES: CCOc1cccc(c1)O
• InChI: InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3
• InChIKey: VBIKLMJHBGFTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₅)ethoxyphenol
• IUPAC Traditional name: 3-(^2H₅)ethoxyphenol
• Synonyms: m-Ethoxy-phenol-d5; 3-Ethoxyphenol-d5; Resorcinol Monoethyl Ether-d5; m-Ethoxyphenol-d5; NSC 4875-d5; Ethyl Resorcinol-d5

Database IDs

• CAS Number: 1189493-66-0
• PubChem SID: 162262883
• PubChem CID: 45039222

CALCULATED PROPERTIES

• Acid pKa: 9.486525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8687726
• LogD (pH = 7.4): 1.8652949
• Log P: 1.8688172
• Molar Refractivity: 39.2507 cm^3
• Polarizability: 15.289516 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true