Basic information
- CAS
3695-98-5- Standard SMILES
N#CC(C#N)CC(C#N)C#N- InChIKey
QHNAZGXMVZNHLI-UHFFFAOYSA-N- Molecular formula
- C7H4N4
- Average molar mass
- 144.13 g/mol
- Monoisotopic mass
- 144.04359615
Names & identifiers
- Preferred name
- 1,1,3,3-Propanetetracarbonitrile
- IUPAC
- propane-1,1,3,3-tetracarbonitrile
- English name
- 1,1,3,3-Propanetetracarbonitrile
- Molecular formula
- C7H4N4
- Molecular weight
- 144.13
Names & synonyms
1,1,3,3-Propanetetracarbonitrile3695-98-51,1,3,3-Tetracyanopropane1,1',3,3'-TetracyanopropaneNSC 44362F 23951,1,3,3-Tetracyano-propan1,1,3,3-Tetracyano-propan [German]BRN 1761679DTXSID301904484-02-00-02418 (Beilstein Handbook Reference)RefChem:409614
Show more names
f23951,1,3,3-Propanetetracarbonitrile 97%
DTXCID40112939626-574-8propane-1,1,3,3-tetracarbonitrileMethylenedimalononitrileNSC-443621,3,3-Tetracyanopropane2,4-Dicyanoglutaronitrile1,3,3'-Tetracyanopropane
Database identifiers
- CAS
3695-98-5- PubChem CID
- 77282
- DTXSID
DTXSID30190448- UNII
- 3D4XP2YQ95
- EC Number
- 626-574-8
- Nikkaji
- J50.924H
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 134 · 134-139 °C(lit.)
- Boiling point
- 496.7 · 496.7±40.0 °C(Predicted)
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- InChI
- 1S/C7H4N4/c8-2-6(3-9)1-7(4-10)5-11/h6-7H,1H2
- InChIKey
- QHNAZGXMVZNHLI-UHFFFAOYSA-N
- SMILES
- N#CC(CC(C#N)C#N)C#N
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H311-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P310-P305+P351+P338-P311
- target organs
- Respiratory system
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25-36/37/38
- Safety Statements
- 22 · 22-26-36/37/39-45
- RIDADR
- 3439 · UN 3439 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 6900000 · TZ6900000
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- II
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 OralEye · Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- TZ6900000
- ridadr
- UN 3439 6.1/PG 2
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H300-H311-H315-H319-H331-H335
- Hazard Classifications
- Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P310-P305+P351+P338-P311
Chemistry & industry
Applications
Uses1,1,3,3-Propanetetracarbonitrile (1,1,3,3-Tetracyanopropane) may be used in the preparation of highly reactive vinylidene cyanide monomer (VCN), via pyrolysis at 180-250°C.
General DescriptionPreparation of 1,1,3,3-tetracyanopropane is reported.
Suppliers8 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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