3-[(1S)-1-hydroxyethyl]benzonitrile

• ChemBase ID: 240839
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#Cc1cc([C@@H](O)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)[C@@H](O)C
• InChI: InChI=1S/C9H9NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7,11H,1H3/t7-/m0/s1
• InChIKey: ZGFGALOARUPOBS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-hydroxyethyl]benzonitrile
• IUPAC Traditional name: 3-[(1S)-1-hydroxyethyl]benzonitrile
• Synonyms: 3-[(1S)-1-hydroxyethyl]benzonitrile

Database IDs

• MDL Number: MFCD18339562
• PubChem SID: 164296749
• PubChem CID: 51886733

CALCULATED PROPERTIES

• Acid pKa: 14.673323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4785672
• LogD (pH = 7.4): 1.4785672
• Log P: 1.4785672
• Molar Refractivity: 43.0143 cm^3
• Polarizability: 16.453331 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%