2-(3-phenoxyphenyl)acetonitrile

• ChemBase ID: 9445
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1cc(cc(c1)CC#N)Oc1ccccc1
• Canonical SMILES: N#CCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2
• InChIKey: DKGMALJGFUHPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenoxyphenyl)acetonitrile
• IUPAC Traditional name: m-phenoxyphenylacetonitrile
• Synonyms: 2-(3-phenoxyphenyl)acetonitrile; 3-Phenoxyphenylacetonitrile; 3-Phenoxyphenylacetonitrile; 3-Phenoxybenzyl cyanide; 3-苯氧基苯乙腈

Database IDs

• CAS Number: 51632-29-2
• MDL Number: MFCD00016393
• Beilstein Number: 2106883
• PubChem SID: 160972752; 24861940
• PubChem CID: 40075

CALCULATED PROPERTIES

• Acid pKa: 13.800999
• 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: 24.196966 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137 °C/0.3 mmHg(lit.); 137°C/0.3mm; 145°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.12; 1.124; 1.124 g/mL at 25 °C(lit.)
• Refractive Index: 1.5780; 1.5790; n20/D 1.578(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: AM1370000
• 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: true; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302 + H312 + H332-H315-H319-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: 98%; 99%
• Linear Formula: C6H5OC6H4CH2CN

DETAILS

Sigma Aldrich - 357766

Packaging
1 g in glass bottle