decanedinitrile

• ChemBase ID: 137245
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: C(CCCCC#N)CCCC#N
• Canonical SMILES: N#CCCCCCCCCC#N
• InChI: InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2
• InChIKey: DFJYZCUIKPGCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decanedinitrile
• IUPAC Traditional name: decanedinitrile
• Synonyms: Decanedinitrile; Octamethylene dicyanide; Sebaconitrile; Octane-1,8-dicarbonitrile; 1,8-亚辛基二氰化物; 癸二腈

Database IDs

• CAS Number: 1871-96-1
• EC Number: 217-494-0
• MDL Number: MFCD00019900
• Beilstein Number: 1750739
• PubChem SID: 24856548; 162231510; 24888278
• PubChem CID: 74639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3848267
• LogD (pH = 7.4): 2.3848267
• Log P: 2.3848267
• Molar Refractivity: 49.1016 cm^3
• Polarizability: 18.831158 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-8°C; 7-8 °C(lit.)
• Boiling Point: 199-200 °C(lit.); 199-200°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.910; 0.915 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.447

Safety Information

• RTECS: VS1500000
• European Hazard Symbols: Toxic (T); X
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22; 25-36/37/38
• Safety Statements: 26-36/37/39-45; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H312
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280-P302+P352-P322-P301+P312-P312-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 3

Product Information

• Purity: ≥90% (GC); 95%; 98%
• Grade: technical
• Linear Formula: NC(CH2)8CN

DETAILS

Sigma Aldrich - 273775

Packaging
25 g in glass bottle