2-(2-phenoxyphenyl)acetonitrile

• ChemBase ID: 9444
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1ccc(c(c1)CC#N)Oc1ccccc1
• Canonical SMILES: N#CCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-11-10-12-6-4-5-9-14(12)16-13-7-2-1-3-8-13/h1-9H,10H2
• InChIKey: PCMQCXFXODBYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-phenoxyphenyl)acetonitrile
• Synonyms: 2-Phenoxyphenylacetonitrile; 2-Phenoxyphenylacetonitrile; 2-Phenoxybenzyl cyanide; 2-(Cyanomethyl)diphenyl ether; 2-(2-Phenoxyphenyl)acetonitrile; 2-苯氧基苯基乙腈

Database IDs

• CAS Number: 25562-98-5
• MDL Number: MFCD00016386
• Beilstein Number: 2727468
• PubChem SID: 160972751
• PubChem CID: 141221

CALCULATED PROPERTIES

• Acid pKa: 12.906028
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1692302
• LogD (pH = 7.4): 3.1692288
• Log P: 3.1692302
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 24.197142 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
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.11; 1.110
• Refractive Index: 1.577; 1.5770

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%