3-phenylpropanenitrile

• ChemBase ID: 151467
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1ccc(cc1)CCC#N
• Canonical SMILES: N#CCCc1ccccc1
• InChI: InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
• InChIKey: ACRWYXSKEHUQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanenitrile
• IUPAC Traditional name: benzylacetonitrile
• Synonyms: Hydrocinnamonitrile; 3-Phenylpropionitrile; (2-Cyanoethyl)benzene; 1-Cyano-2-phenylethane; 1-Phenyl-2-cyanoethane; 2-Phenylethyl Cyanide; 3-Phenylpropanenitrile; 3-Phenylpropanonitrile; Benzenepropionitrile; Benzylacetonitrile; Dihydrocinnamonitrile; NSC 16936; β-Phenylpropionitrile; 3-Phenylpropionitrile; 氢化肉桂腈; 3-苯基丙腈

Database IDs

• CAS Number: 645-59-0
• EC Number: 211-447-8
• MDL Number: MFCD00001961
• Beilstein Number: 636348
• PubChem SID: 24850382; 162245620
• PubChem CID: 12581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1135116
• LogD (pH = 7.4): 2.1135116
• Log P: 2.1135116
• Molar Refractivity: 40.9459 cm^3
• Polarizability: 15.716722 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C; -2--1 °C(lit.)
• Boiling Point: 113 °C/9 mmHg(lit.); 261°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.001 g/mL at 25 °C(lit.); 1.008
• Refractive Index: 1.5210; n20/D 1.521(lit.)

Safety Information

• RTECS: MW5604750
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25; 25
• Safety Statements: 36/37/39-45; 36-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5CH2CH2CN

DETAILS

Sigma Aldrich - 171573

Packaging
10, 100 g in glass bottle

Toronto Research Chemicals - P336205

A glucosinolate enzymic hydrolosis product with potential antibacterial activities against plant pathogenic bacteria

REFERENCES

• Aires, A. et al.: J. App. Microbiol., 106, 2096 (2009)
• Williams, D.J. et al.: Phytochem., 70, 1401 (2009)
• Ito, H.: Rec. Res. Dev. Agric. Food Chem., 6, 143 (2009)