4-phenylbutanenitrile

• ChemBase ID: 110866
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#CCCCc1ccccc1
• Canonical SMILES: N#CCCCc1ccccc1
• InChI: InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
• InChIKey: ICMVGKQFVMTRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutanenitrile
• IUPAC Traditional name: G-phenylpropylcyanide
• Synonyms: 4-Phenylbutyronitrile; 4-phenylbutanenitrile; γ-PHENYLBUTYRONITRILE; 4-苯基丁腈; 4-苯丁腈

Database IDs

• CAS Number: 2046-18-6
• EC Number: 218-068-7
• MDL Number: MFCD00001973
• Beilstein Number: 2043002
• PubChem SID: 162096219; 24850349
• PubChem CID: 74897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5580802
• LogD (pH = 7.4): 2.5580802
• Log P: 2.5580802
• Molar Refractivity: 45.5469 cm^3
• Polarizability: 17.563587 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Boiling Point: 129-131°C/10mm; 97-99 °C/1.7 mmHg(lit.)
• Flash Point: 105°C(221°F); 113 °C; 235.4 °F
• Density: 0.973 g/mL at 25 °C(lit.); 0.976
• Refractive Index: 1.5143; n20/D 1.5143(lit.)
• Hydrophobicity(logP): 2.082

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 23-36/37; 37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: C6H5(CH2)3CN

DETAILS

MP Biomedicals - 05216688

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171530

Packaging
25 g in glass bottle