(2H8)hexanedinitrile

• ChemBase ID: 136821
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: C(C#N)CCCC#N
• Canonical SMILES: N#CCCCCC#N
• InChI: InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
• InChIKey: BTGRAWJCKBQKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)hexanedinitrile
• IUPAC Traditional name: (^2H₈)hexanedinitrile
• Synonyms: 1,4-Dicyanobutane-d8; Hexanedinitrile-d8; Adiponitrile-d8; Adipic Acid Dinitrile-d8; Adipic Acid Nitrile-d8; Adipic Dinitrile-d8; Adipodinitrile-d8; Butanedicarbonitrile-d8; NSC 7617-d8; Adiponitrile-d8; 1,4-二氰基丁烷-d8; 己烷二腈-d8; 己二腈-d8; More...

Database IDs

• CAS Number: 34006-32-1
• MDL Number: MFCD00190458
• PubChem SID: 162231089; 24871693
• PubChem CID: 16213232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6065521
• LogD (pH = 7.4): 0.6065521
• Log P: 0.6065521
• Molar Refractivity: 30.6976 cm^3
• Polarizability: 11.469436 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 295 °C(lit.)
• Flash Point: 163 °C; 325.4 °F
• Density: 1.021 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2205
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2205 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 116.11 by atom % calculation
• Linear Formula: NC(CD2)4CN

DETAILS

Sigma Aldrich - 480541

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.