nonanenitrile

• ChemBase ID: 110923
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: CCCCCCCCC#N
• Canonical SMILES: CCCCCCCCC#N
• InChI: InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
• InChIKey: PLZZPPHAMDJOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonanenitrile
• IUPAC Traditional name: nonanonitrile
• Synonyms: Octyl cyanide; Pelargononitrile; Nonanenitrile; NONANENITRILE; 正壬腈; 辛基氰化物; 壬腈

Database IDs

• CAS Number: 2243-27-8
• EC Number: 218-808-9
• MDL Number: MFCD00001985
• Beilstein Number: 1746339
• PubChem SID: 162096601; 24848003
• PubChem CID: 16715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.202551
• LogD (pH = 7.4): 3.202551
• Log P: 3.202551
• Molar Refractivity: 43.8559 cm^3
• Polarizability: 17.162586 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.786 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)
• Vapor Density: 4.6 (vs air)

Safety Information

• RTECS: RA6606000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7CN

DETAILS

MP Biomedicals - 05217010

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131261

Packaging
25 mL in glass bottle