4-(2-cyanoethyl)-4-nitroheptanedinitrile

• ChemBase ID: 150538
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: C(CC(CCC#N)(CCC#N)[N+](=O)[O-])C#N
• Canonical SMILES: N#CCCC([N+](=O)[O-])(CCC#N)CCC#N
• InChI: InChI=1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2
• InChIKey: MUPJJZVGSOUSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyanoethyl)-4-nitroheptanedinitrile
• IUPAC Traditional name: 4-(2-cyanoethyl)-4-nitroheptanedinitrile
• Synonyms: 3,3′,3″-(Nitromethylidyne)tripropionitrile; 4-(2-Cyanoethyl)-4-nitroheptanedinitrile; 4-(2-Cyanoethyl)-4-nitropimelonitrile; Nitro-tris(2-cyanoethyl)methane; Nitromethanetrispropionitrile; Tris(2-cyanoethyl)nitromethane; 3,3′,3″-(硝基次甲基)三丙腈; 4-(2-氰乙基)-4-硝基庚二腈; 4-(2-氰乙基)-4-硝基庚烷二腈; 硝基-三(2-氰乙基)甲烷; 硝基甲烷三丙腈; 三(2-氰乙基)硝基甲烷

Database IDs

• CAS Number: 1466-48-4
• EC Number: 215-983-3
• MDL Number: MFCD00013830
• Beilstein Number: 1789382
• PubChem SID: 24861951; 162244699
• PubChem CID: 73841

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18788877
• LogD (pH = 7.4): 0.18788877
• Log P: 0.18788877
• Molar Refractivity: 55.7023 cm^3
• Polarizability: 20.694897 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: NO2C(CH2CH2CN)3

DETAILS

Sigma Aldrich - 357944

Packaging
10 g in glass bottle