3-phenylprop-2-enenitrile

• ChemBase ID: 85664
• Molecular Formular: C9H7N
• Molecular Mass: 129.15858
• Monoisotopic Mass: 129.05784923
• SMILES: N#C/C=C/c1ccccc1
• Canonical SMILES: N#C/C=C/c1ccccc1
• InChI: InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
• InChIKey: ZWKNLRXFUTWSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-enenitrile; (2E)-3-phenylprop-2-enenitrile
• IUPAC Traditional name: 3-phenyl-2-propenenitrile; cinnamonitrile
• Synonyms: trans-3-Phenylacrylonitrile; Cinnamonitrile; 3-Phenylacrylonitrile; Cinnamonitrile; Cinnamyl nitrile; CINNAMONITRILE; 3-phenylacrylonitrile; (2E)-3-phenyl-2-propenenitrile; (2E)-3-Phenylprop-2-enenitrile; trans-3-Phenyl-2-propenenitrile; trans-3-Phenylpropenonitrile; trans-Cinnamonitrile; trans-β-Phenylacrylonitrile; 3-phenylprop-2-enenitrile; Cinnamonitrile, cis + trans; 3-苯基丙烯腈; 肉桂腈; 肉桂腈; 肉桂腈, 顺式+反式

Database IDs

• CAS Number: 1885-38-7; 4360-47-8
• EC Number: 224-441-5; 217-552-5
• MDL Number: MFCD00001930
• Beilstein Number: 1209545; 1209546
• PubChem SID: 162072780; 24893023; 24890296
• PubChem CID: 1550846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3607018
• LogD (pH = 7.4): 2.3607018
• Log P: 2.3607018
• Molar Refractivity: 42.0392 cm^3
• Polarizability: 15.560273 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C; 18-20 °C; 18-20 °C(lit.); 18-20°C
• Boiling Point: 253-254°C; 254-255 °C(lit.)
• Flash Point: 113 °C; 126°C(258°F); 126°C(259°F); 235.4 °F
• Density: 1.028 g/mL; 1.028 g/mL at 25 °C(lit.); 1.029
• Refractive Index: 1.5960; 1.6020; n20/D 1.601; n20/D 1.601(lit.); n20/D 1.602
• Hydrophobicity(logP): 2.109
• Organoleptic: oily; floral; spicy

Safety Information

• RTECS: UD1440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%; 97%, predominantly trans
• Grade: purum
• Linear Formula: C6H5CH=CHCN

DETAILS

MP Biomedicals - 05214918

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C81004

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - C442010

The parent compound whose derivatives can be applied as corrosion inhibitors for API J55 steel.

REFERENCES

• Growcock, F., et al.: Corrosion (Houston, TX, U. S.), 45, 1007 (1989)
• 1,4-Diastereoselective addition of carbanions derived from arylacetonitriles: Tetrahedron, 44, 7293 (1988):