cyclohepta-2,4,6-triene-1-carbonitrile

• ChemBase ID: 145384
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C1=CC=CC(C=C1)C#N
• Canonical SMILES: N#CC1C=CC=CC=C1
• InChI: InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
• InChIKey: LADCKIXFXIKHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohepta-2,4,6-triene-1-carbonitrile
• IUPAC Traditional name: cyclohepta-2,4,6-triene-1-carbonitrile
• Synonyms: 2,4,6-Cycloheptatriene-1-carbonitrile; Cyclohepta-2,4,6-trienecarbonitrile; 2,4,6-环庚三烯-1-甲腈

Database IDs

• CAS Number: 13612-59-4
• MDL Number: MFCD00191965
• PubChem SID: 24864514; 162239590
• PubChem CID: 139516

CALCULATED PROPERTIES

• Acid pKa: 9.946347
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3068937
• LogD (pH = 7.4): 1.3056909
• Log P: 1.3069091
• Molar Refractivity: 40.776 cm^3
• Polarizability: 13.87309 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-53 °C/1.5 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.017 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H7N

DETAILS

Sigma Aldrich - 393320

Packaging
5 g in glass bottle
Application
Useful model for EPR1 and intramolecular proton transfer studies2 of cycloheptatriene radicals and anions. Can also be used to generate dihydroazocines and hydrooxocins.3