octanedinitrile

• ChemBase ID: 74511
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: N#CCCCCCCC#N
• Canonical SMILES: N#CCCCCCCC#N
• InChI: InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
• InChIKey: BTNXBLUGMAMSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanedinitrile
• IUPAC Traditional name: octanedinitrile
• Synonyms: 1,6-DICYANOHEXANE; Hexamethylene dicyanide; Octanedinitrile; Suberonitrile; 1,6-Dicyanohexane; Suberonitrile; Hexane-1,6-dicarbonitrile; 1,6-Dicyanohexane; Octane-1,8-dinitrile; Suberonitrile; 二氰己烷; 六亚甲基二氰; 辛二腈; 1,6-二氰基己烷; 辛二腈

Database IDs

• CAS Number: 629-40-3
• EC Number: 211-089-2
• MDL Number: MFCD00001981
• Beilstein Number: 1744365
• PubChem SID: 24894165; 24882018; 162039430
• PubChem CID: 12385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4956894
• LogD (pH = 7.4): 1.4956894
• Log P: 1.4956894
• Molar Refractivity: 39.8996 cm^3
• Polarizability: 15.147438 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3.5 °C(lit.); -3.5°C; -3°C
• Boiling Point: 174-176°C; 185 °C/15 mmHg(lit.); 185°C/15mm
• Flash Point: 110 °C; 110°C; 175°C(347°F); 230 °F
• Density: 0.930; 0.954; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: 1.4436; n20/D 1.444(lit.)

Safety Information

• Storage Warning: Toxic
• RTECS: WM2113000; WM2131000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23/24/25; 25; R:25
• Safety Statements: 20-36-45; 36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: NC(CH2)6CN

DETAILS

MP Biomedicals - 05203279

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D78008

Packaging
100 mL in glass bottle