2-(2H5)phenylethan-1-ol

• ChemBase ID: 176451
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1cccc(c1)CCO
• Canonical SMILES: OCCc1ccccc1
• InChI: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenylethan-1-ol
• IUPAC Traditional name: 2-(^2H₅)phenylethanol
• Synonyms: Benzeneethanol-d5; (2-Hydroxyethyl)benzene-d5; 2-Phenethanol-d5; 2-Phenyl-1-ethanol-d5; 2-Phenylethanol-d5; Phenylethyl Alcohol-d5; β-Phenethanol-d5; β-Phenethyl Alcohol-d5; β-Phenethylol-d5; β-Phenylethanol-d5; β-Phenylethyl Alcohol-d5; NSC 406252-d5; Phenethyl Alcohol-d5

Database IDs

• CAS Number: 35845-63-7
• PubChem SID: 164232361
• PubChem CID: 11672668

CALCULATED PROPERTIES

• Acid pKa: 15.881954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4945573
• LogD (pH = 7.4): 1.4945573
• Log P: 1.4945573
• Molar Refractivity: 37.6289 cm^3
• Polarizability: 14.586029 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Oil