2-(2H5)phenylacetonitrile

• ChemBase ID: 137064
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: c1ccc(cc1)CC#N
• 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-(^2H₅)phenylacetonitrile
• IUPAC Traditional name: 2-(^2H₅)phenylacetonitrile
• Synonyms: Benzyl-2,3,4,5,6-d5 cyanide; 苄腈-2,3,4,5,6-d5

Database IDs

• CAS Number: 70026-36-7
• MDL Number: MFCD01317462
• PubChem SID: 162231329; 24872998
• PubChem CID: 10261103

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: 13.891157 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 °C(lit.)
• Boiling Point: 233-234 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2470
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P310
• RID/ADR: UN 2470 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 122.13 by atom % calculation
• Linear Formula: C6D5CH2CN

DETAILS

Sigma Aldrich - 495859

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.