Basic information
- CAS
1119-85-3- Standard SMILES
N#CCC=CCC#N- InChIKey
BSVZXPLUMFUWHW-UHFFFAOYSA-N- Molecular formula
- C6H6N2
- Average molar mass
- 106.13 g/mol
- Monoisotopic mass
- 106.0530982
Names & identifiers
- Preferred name
- Dihydromucononitrile
- IUPAC
- hex-3-enedinitrile
- English name
- 1,4-Dicyano-2-butene
- Molecular formula
- C6H6N2
- Molecular weight
- 106.13
Names & synonyms
1,4-Dicyano butene-2Dihydromucononitrile3-Hexene, dinitrile1,4-dicyanobut-2-eneSCHEMBL818468orb3175446BSVZXPLUMFUWHW-UHFFFAOYSA-NAKOS028108382NS000451483-HEXENEDINITRILEdihydromuconitrilehex-3-enedinitrile
Show more names
3-Hexenedinitrile>1,4-dicyanobut-2-ene1,4-Dicyano-2-butene1,4-Dichloro-2-bubene3-Hexene-1,6-dinitrile
Database identifiers
- CAS
1119-85-3- PubChem CID
- 14248
- DTXSID
DTXSID20870843
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 74 · 74-79 °C
- Boiling point
- 120 °C · 120 °C / 0.7mmHg
- Density
- 0.9964 · 0.9964 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- storage temp.
- Store at room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 1720228 · 1720228
- InChI
- InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2
- InChIKey
- BSVZXPLUMFUWHW-OWOJBTEDSA-N
- SMILES
- C(#N)CC=CCC#N
- CAS DataBase Reference
- 1119 · 1119-85-3(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MP6750000
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 20/21-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-37/39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- Hazardous Substances Data
- 1119-85-3(Hazardous Substances Data)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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