hex-5-ynenitrile

• ChemBase ID: 148683
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: C#CCCCC#N
• Canonical SMILES: C#CCCCC#N
• InChI: InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
• InChIKey: JZYKFLLRVPPISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-ynenitrile
• IUPAC Traditional name: hex-5-ynenitrile
• Synonyms: 5-Cyano-1-pentyne; 5-Hexynenitrile; 5-氰基-1-戊炔; 己炔腈; 5-己炔腈

Database IDs

• CAS Number: 14918-21-9
• MDL Number: MFCD00001978
• Beilstein Number: 1735926
• PubChem SID: 162242858; 24856432
• PubChem CID: 139852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0616902
• LogD (pH = 7.4): 1.0616902
• Log P: 1.0616902
• Molar Refractivity: 28.5145 cm^3
• Polarizability: 10.524872 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117 °C(lit.); 115-117°C
• Flash Point: 107.6 °F; 42 °C; 42°C(107°F)
• Density: 0.889; 0.889 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-20/21/22-36/37/38
• Safety Statements: 16-23-26-28-36/37/39; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: HC≡C(CH2)3CN

DETAILS

Sigma Aldrich - 271349

Packaging
1, 5 g in glass bottle