2-(4-phenoxyphenyl)acetonitrile

• ChemBase ID: 9446
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1c(ccc(c1)CC#N)Oc1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: PCOVIPKFOQOPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-phenoxyphenyl)acetonitrile
• Synonyms: 4-Phenoxybenzyl cyanide; 4-Phenoxyphenylacetonitrile; 2-(4-phenoxyphenyl)acetonitrile; 4-Phenoxyphenylacetonitrile; 4-苯氧基苯乙腈

Database IDs

• CAS Number: 92163-15-0
• MDL Number: MFCD00016399
• Beilstein Number: 2693571
• PubChem SID: 24881366; 160972753
• PubChem CID: 2777953

CALCULATED PROPERTIES

• Acid pKa: 14.128198
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1692302
• LogD (pH = 7.4): 3.16923
• Log P: 3.1692302
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 24.196938 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C/1mm; 145°C/1mm; 360-361 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.112 g/mL at 25 °C(lit.); 1.12; 1.120
• Refractive Index: 1.5820; n20/D 1.5810(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22
• Safety Statements: 23-26-36; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280F
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5OC6H4CH2CN

DETAILS

Sigma Aldrich - 592013

Packaging
1 g in glass bottle