2-phenylbutanenitrile

• ChemBase ID: 80898
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#CC(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C#N
• InChI: InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
• InChIKey: IZPUPXNVRNBDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanenitrile
• IUPAC Traditional name: benzeneacetonitrile, α-ethyl-
• Synonyms: α-Ethylphenylacetonitrile; 2-Phenylbutyronitrile; 2-Phenylbutanenitrile; 2-Phenylbutanenitrile; α-乙基苯乙腈; 2-苯基丁腈

Database IDs

• CAS Number: 769-68-6
• EC Number: 212-213-8
• MDL Number: MFCD00001876
• PubChem SID: 24853353; 162068017
• PubChem CID: 95334

CALCULATED PROPERTIES

• Acid pKa: 15.356869
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.656498
• LogD (pH = 7.4): 2.656498
• Log P: 2.656498
• Molar Refractivity: 45.5204 cm^3
• Polarizability: 17.560896 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/7mm; 114-115 °C/15 mmHg(lit.); 114-115°C/15mm
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Density: 0.974; 0.974 g/mL at 25 °C(lit.); 0.975
• Refractive Index: 1.5086; n20/D 1.5086(lit.)

Safety Information

• Storage Warning: Harmful
• 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; 20/21/22-36/38
• Safety Statements: 36/37; 9-23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 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%
• Linear Formula: C6H5CH(CH2CH3)CN

DETAILS

Sigma Aldrich - 222739

Packaging
10, 50 g in glass bottle