4-(2-hydroxyethyl)benzonitrile

• ChemBase ID: 52939
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1c(ccc(c1)CCO)C#N
• Canonical SMILES: OCCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
• InChIKey: RBSJBNYPTGMZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)benzonitrile
• IUPAC Traditional name: 4-(2-hydroxyethyl)benzonitrile
• Synonyms: 4-(2-Hydroxyethyl)benzonitrile; 2-(4-Cyanophenyl)ethan-1-one; 4-(2-Hydroxyethyl)benzonitrile; 4-(2-羟基乙基)苯甲腈

Database IDs

• CAS Number: 69395-13-7
• MDL Number: MFCD00052461
• PubChem SID: 162057702
• PubChem CID: 2800815

CALCULATED PROPERTIES

• Acid pKa: 15.853242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3506534
• LogD (pH = 7.4): 1.3506534
• Log P: 1.3506534
• Molar Refractivity: 43.3505 cm^3
• Polarizability: 16.3797 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder/Chunk
• Boiling Point: 116-118°C/0.5mm; 116-118°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Store under Argon
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%