2-(4-methylphenoxy)acetonitrile

• ChemBase ID: 295566
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Cc1ccc(cc1)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1)C
• InChI: InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
• InChIKey: GOCOKJDTFHEYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-methylphenoxy)acetonitrile
• Synonyms: 4-Methylphenoxyacetonitrile; 4-甲基苯氧基乙腈

Database IDs

• CAS Number: 33901-44-9
• EC Number: 000-000-0
• MDL Number: MFCD00068121
• Beilstein Number: 2438642
• PubChem SID: 180681097
• PubChem CID: 520657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8649281
• LogD (pH = 7.4): 1.8649281
• Log P: 1.8649281
• Molar Refractivity: 42.6263 cm^3
• Polarizability: 16.290781 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Boiling Point: 76-78°C/11mm

Safety Information

• 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: 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: 97%