4-(2-Cyanoethyl)-4-nitroheptanedinitrile
Basic information
- CAS
1466-48-4- Standard SMILES
N#CCCC(CCC#N)(CCC#N)[N+](=O)[O-]- InChIKey
MUPJJZVGSOUSFH-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2
- Average molar mass
- 220.23 g/mol
- Monoisotopic mass
- 220.09602564
Names & identifiers
- Preferred name
- 4-(2-Cyanoethyl)-4-nitroheptanedinitrile
- IUPAC
- 4-(2-cyanoethyl)-4-nitroheptanedinitrile
- English name
- 1,1,1-TRIS(2-CYANOETHYL)NITROMETHANE
- Molecular formula
- C10H12N4O2
- Molecular weight
- 220.23
Names & synonyms
1466-48-44-(2-Cyanoethyl)-4-nitroheptanedinitrileTris(2-cyanoethyl)nitromethaneHeptanedinitrile, 4-(2-cyanoethyl)-4-nitro-E352DQR73SEINECS 215-983-34-(2-Cyanoethyl)-4-nitro-1,7-heptanedinitrileNSC 680512NSC-680512AI3-23096DTXSID70163414RefChem:512390
Show more names
TIMTEC-BB SBB008350NITROMETHANETRISPROPIONITRILETRIS(2-CYANOETHYL)NITROMETHANE 95%4-(2-cyanoethyl)-4-nitropimelonitrile1,1,1-Tris(2-cyanomethyl)nitromethane3,3',3''-(nitromethylidyne)tripropionitrile
DTXCID0085905215-983-31,1,1-Tris(2-cyanoethyl)nitromethane4-Cyanoethyl-4-nitropimelonitrileMFCD00013830NSC6805124-(2-cyanoethyl)-4-nitro-heptanedinitrile3-(2-cyanoethyl)-3-nitropentane-1,5-dicarbonitrile
Database identifiers
- CAS
1466-48-4- PubChem CID
- 73841
- DTXSID
DTXSID70163414- UNII
- E352DQR73S
- EC Number
- 215-983-3
- Nikkaji
- J206.671H
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 111 · 111-113 °C(lit.)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- White to off-white Solid
- BRN
- 1789382 · 1789382
- 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
- SMILES
- [O-][N+](=O)C(CCC#N)(CCC#N)CCC#N
- FDA UNII
- 352 DQR73S · E352DQR73S
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesTris(2-cyanoethyl)nitromethane may be used as starting reagent in the synthesis of 1-azoniatricyclo-(3,3,3,0)-undecane bromide.
General DescriptionTris(2-cyanoethyl)nitromethane can be prepared from acrylonitrile and nitromethane using trimethyl phenyl ammonium hydroxide. Tris(2-cyanoethyl)nitromethane is an important building block for the construction of four directional C-core and in the synthesis of dendritic molecule.
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Compound notes
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