hexanedinitrile

• ChemBase ID: 109512
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: N#CCCCCC#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: hexanedinitrile
• IUPAC Traditional name: adiponitrile
• Synonyms: ADIPIC ACID DINITRILE; Adipic acid dinitrile; Adipic acid nitrile; Adipyldinitrile; 1,4-Dicyanobutane; Hexanedioic acid dinitrile; Nitrile adipico; Tetramethylene cyanide; Tetramethylene dicyanide; Adiponitrile; Adiponitrile; Butane-1,4-dicarbonitrile; 1，4-二氰基丁烷; 己二腈

Database IDs

• CAS Number: 111-69-3
• EC Number: 203-896-3
• MDL Number: MFCD00001975
• Beilstein Number: 1740005
• PubChem SID: 162095169; 24894156
• PubChem CID: 8128
• Chemspider ID: 13876621
• MeSH Name: adiponitrile
• Unique Ingredient Identifier: VK98I9YW5M
• Wikipedia Title: Adiponitrile

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

• Solubility: 50 g/L (20 °C) in water
• Apperance: Colourless liquid; Liquid
• Melting Point: 0.850000000000023 - 2.85000000000002°C (274 - 276 K); 1-3 °C(lit.); 2°C
• Boiling Point: 295 °C(lit.); 295.05°C (568.2K); 295°C
• Flash Point: 163 °C; 163°C(325°F); 325.4 °F
• Auto Ignition Point: 1022 °F; 550 °C
• Density: 0.951; 0.951 g/mL at 25 °C(lit.); 951 mg mL^-1
• Refractive Index: 1.438; 1.4380; n20/D 1.438(lit.)
• Vapor Pressure: 0.01 mmHg ( 40 °C); 300 mPa (at 20 °C)
• Vapor Density: 3.7 (vs air)
• Std enthalpy of formation: 84.5–85.3 kJ mol^-1

Safety Information

• RTECS: AV2625000
• European Hazard Symbols: Toxic (T)
• UN Number: 2205; UN2205
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/25; 25-36/37/38; R25, R36/37/38
• Safety Statements: 26-36-45; 4-9-20-23-36/39-45; S26, S36, S45
• TSCA Listed: 是
• GHS Pictograms: GHS skull and crossbones; GHS06
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  2

  4

  1
• LD50: 155 mg kg^-1 (oral, rat)
• Explode Limits: 1.7–4.99%; 4.99 %
• GHS Hazard statements: 301, 315, 319, 330, 335; H301-H315-H319-H330-H335; H301-H331-H227
• GHS Precautionary statements: 260, 284, 301+310, 305+351+338, 310; P210-P261-P301+P310-P321-P405-P501A; P260-P284-P301 + P310-P305 + P351 + P338-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 2205 6.1/PG 3

Product Information

• Purity: 95+%; 98%; 99%; 99+%
• Packaging: packaged under Argon in resealable ChemSeal? bottles
• Linear Formula: NC(CH2)4CN

DETAILS

MP Biomedicals - 05211375

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D77001

Packaging
1 L in glass bottle
100 mL in glass bottle
Legal Information
DuPont product