hexane-1,3,6-tricarbonitrile

• ChemBase ID: 138037
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: C(CC#N)CC(CCC#N)C#N
• Canonical SMILES: N#CCCCC(CCC#N)C#N
• InChI: InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
• InChIKey: LNLFLMCWDHZINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,3,6-tricarbonitrile
• IUPAC Traditional name: hexane-1,3,6-tricarbonitrile
• Synonyms: 1,3,6-Hexanetricarbonitrile; 1,3,6-己烷三腈

Database IDs

• CAS Number: 1772-25-4
• EC Number: 217-199-7
• MDL Number: MFCD00129792
• PubChem SID: 162232296; 24866102
• PubChem CID: 15678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7763828
• LogD (pH = 7.4): 0.7763828
• Log P: 0.7763828
• Molar Refractivity: 45.1188 cm^3
• Polarizability: 16.843763 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-260 °C/2 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• Safety Statements: 23-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥80%
• Grade: technical grade
• Linear Formula: NC(CH2)3CH(CN)CH2CH2CN