2-phenylacetonitrile

• ChemBase ID: 89841
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: N#CCc1ccccc1
• Canonical SMILES: N#CCc1ccccc1
• InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: SUSQOBVLVYHIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylacetonitrile
• IUPAC Traditional name: phenylacetonitrile
• Synonyms: Benzyl cyanide; Benzyl cyanide; Phenylacetonitrile; é?-tolunitrile; Phenylacetonitrile; Benzyl cyanide; 苯乙腈; 苄腈; 氰化苄; 苯乙腈

Database IDs

• CAS Number: 140-29-4
• EC Number: 205-410-5
• MDL Number: MFCD00001894
• Beilstein Number: 385941
• PubChem SID: 24891621; 24848087; 24851175; 162076696
• PubChem CID: 8794
• CHEBI ID: 25979
• Chemspider ID: 13839308
• KEGG ID: C16074
• Wikipedia Title: Benzyl_cyanide

CALCULATED PROPERTIES

• Acid pKa: 14.333496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6689429
• LogD (pH = 7.4): 1.6689429
• Log P: 1.6689429
• Molar Refractivity: 36.3449 cm^3
• Polarizability: 13.868037 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless oily liquid
• Melting Point: -23-26°C; -24 °C; -24 °C(lit.); -24°C
• Boiling Point: 231-233 °C(lit.); 233.4°C; 233-234 °C; 233-234 °C(lit.); 233-234°C
• Flash Point: 101°C; 102 °C; 215.6 °F
• Density: 1.015; 1.015 g/cm^3; 1.015 g/mL at 20 °C(lit.); 1.015 g/mL at 25 °C(lit.); 1.022 g/ml
• Refractive Index: 1.523; n20/D 1.523(lit.); n20/D 1.524
• Vapor Pressure: 0.1 mmHg ( 20 °C)

Safety Information

• Storage Warning: Very Toxic
• RTECS: AM1400000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 2470
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-26; R:22-27
• Safety Statements: 28-36/37-45; S:28-29-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2470 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%
• Grade: purum
• Linear Formula: C6H5CH2CN

DETAILS

MP Biomedicals - 05214284

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 185728

Packaging
100, 500 g in glass bottle

Sigma Aldrich - B19401

Packaging
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - 13300

Other Notes
Sales restrictions may apply