3-phenoxypropanenitrile

• ChemBase ID: 151328
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc(cc1)OCCC#N
• Canonical SMILES: N#CCCOc1ccccc1
• InChI: InChI=1S/C9H9NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
• InChIKey: IXAUFLAHUXISCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypropanenitrile
• IUPAC Traditional name: β-phenoxypropionitrile
• Synonyms: 3-Phenoxypropionitrile; 3-苯氧基丙腈

Database IDs

• CAS Number: 3055-86-5
• EC Number: 221-278-1
• MDL Number: MFCD00013822
• PubChem SID: 162245483; 24872836
• PubChem CID: 76456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5885195
• LogD (pH = 7.4): 1.5885195
• Log P: 1.5885195
• Molar Refractivity: 42.2845 cm^3
• Polarizability: 16.369852 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5OCH2CH2CN

DETAILS

Sigma Aldrich - 493473

Packaging
10 g in glass bottle