Basic information
- CAS
929-57-7- Standard SMILES
[C-]#[N+]CCCCCC[N+]#[C-]- InChIKey
WJCPMQQLTJQIJK-UHFFFAOYSA-N- Molecular formula
- C8H12N2
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.10004838
Names & identifiers
- Preferred name
- 1,6-Diisocyanohexane
- IUPAC
- 1,6-diisocyanohexane
- English name
- 1,6-Diisocyanohexane
- Molecular formula
- C8H12N2
- Molecular weight
- 136.19
Names & synonyms
1,6-Diisocyanohexane929-57-7RefChem:2215331,6-diisocyanhexaneSCHEMBL418760DTXSID001319064AKOS015959195NS000422481,6-dicyanato-hexan1,6-Diisocyanohexane 98%hexa-1,6-diyl diisocyanideHEXAMETHYLENE DIISOCYANIDE
Show more names
hexamethylenediisocyanicacidhexamethylenedi-isocyanicaci1,6-DIISOCYANAOHEXANE, 1000MG,NEAT1,6-Diisocyanohexane,Hexamethylene diisocyanide
Database identifiers
- CAS
929-57-7- PubChem CID
- 3391105
- DTXSID
DTXSID001319064- Nikkaji
- J49.394E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 8.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
Physical DescriptionClear colorless liquid with a stench; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 21 · 21-23 °C(lit.)
- Boiling point
- 101 · 101-103 °C0.5 mm Hg(lit.)
- Density
- 0.899 g/mL · 0.899 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.443(lit.)
- Flash point
- 219 °F · 219 °F
- storage temp.
- 20 °C · −20°C
- form
- liquid
- InChI
- 1S/C8H12N2/c1-9-7-5-3-4-6-8-10-2/h3-8H2
- InChIKey
- WJCPMQQLTJQIJK-UHFFFAOYSA-N
- SMILES
- [C-]#[N+]CCCCCC[N+]#[C-]
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryIntravenous LD50 (mouse) = 100 mg/kg; [RTECS] An irritant that may cause severe eye irritation; Toxic by inhalation and skin absorption; [Sigma-Aldrich MSDS] See NITRILES. See Tetramethyl succinonitrile.
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- F
- 10-13-21
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- MO1530000
- ridadr
- 2810
- risk_code
- 23/24-36
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H311+H331-H319
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationEye Irrit. 2
- Precautionary statements
- P261-P280-P305+P351+P338-P311
Chemistry & industry
Applications
Uses1,6-Diisocyanohexane was used in the synthesis of unusual tricyclic macroheterocycles by reacting with 1,1-diisityl-3,3,3-triisopropyldisilaphosphene and analogous disilaarsene.
Upstream & downstream products
Upstream raw materials
Suppliers10 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]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [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029-029-81120477 17792793610 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD
Related reactions
7 records
Compound notes
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