4-[(2-hydroxyethyl)amino]benzonitrile

• ChemBase ID: 236004
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N#Cc1ccc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cc1)C#N
• InChI: InChI=1S/C9H10N2O/c10-7-8-1-3-9(4-2-8)11-5-6-12/h1-4,11-12H,5-6H2
• InChIKey: MWBQMSRVSRVKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]benzonitrile
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]benzonitrile
• Synonyms: 4-[(2-hydroxyethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11153541
• PubChem SID: 164291914
• PubChem CID: 294615

CALCULATED PROPERTIES

• Acid pKa: 15.588412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6118963
• LogD (pH = 7.4): 0.61201656
• Log P: 0.6120181
• Molar Refractivity: 48.2657 cm^3
• Polarizability: 17.597847 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%