3-(4-hydroxyphenyl)propanenitrile

• ChemBase ID: 9419
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(CC#N)c1ccc(O)cc1
• Canonical SMILES: N#CCCc1ccc(cc1)O
• InChI: InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2
• InChIKey: KDMJGLYRWRHKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)propanenitrile
• IUPAC Traditional name: 3-(4-hydroxyphenyl)propanenitrile
• Synonyms: 3-(4-Hydroxyphenyl)propionitrile; 3-(4-Hydroxyphenyl)propionitrile; p-(2-Cyanoethyl)phenol; 4-Hydroxyhydrocinnamonitrile; 4-Hydroxybenzenepropanenitrile; NSC 163340; 3-(4-hydroxyphenyl)propanenitrile; 3-(4-羟基苯基)丙腈

Database IDs

• CAS Number: 17362-17-3
• EC Number: 241-393-0
• MDL Number: MFCD00016492
• Beilstein Number: 1448680
• PubChem SID: 160972726
• PubChem CID: 87079

CALCULATED PROPERTIES

• Acid pKa: 9.504821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8099036
• LogD (pH = 7.4): 1.8065678
• Log P: 1.8099463
• Molar Refractivity: 42.9268 cm^3
• Polarizability: 16.294827 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-58°C
• Boiling Point: 166°C/8mm; 166°C/8mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%