Basic information
- CAS
53545-96-3- Standard SMILES
CC(C)(C#N)CCCCBr- InChIKey
BBBNHHFFABZOEK-UHFFFAOYSA-N- Molecular formula
- C8H14BrN
- Average molar mass
- 204.11 g/mol
- Monoisotopic mass
- 203.03096
Names & identifiers
- Preferred name
- 6-Bromo-2,2-dimethylhexanenitrile
- IUPAC
- 6-bromo-2,2-dimethylhexanenitrile
- English name
- 6-BROMO-2,2-DIMETHYLHEXANENITRILE
- Molecular formula
- C8H14BrN
- Molecular weight
- 204.11
Names & synonyms
6-Bromo-2,2-dimethylhexanenitrile53545-96-3DTXSID30405069RefChem:307352DTXCID203559236-bromo-2,2-dimethyl-hexanenitrile5-cyano-5-methyl-1-bromohexaneSCHEMBL9865385-cyano-5-methyl1-bromohexaneBBBNHHFFABZOEK-UHFFFAOYSA-N6-bromo-2,2-dimethylhexanonitrileMFCD00191844
Show more names
2,2-DIMETHYL-6-BROMOHEXANENITRILE6-Bromine-2,2-dimethylhexanitrileHexanenitrile, 6-bromo-2,2-dimethyl-6-Bromo-2,2-dimethylhexanenitrile 97%
AKOS0252954336-Bromo-2,2-dimethylhexanenitrile, 97%DA-36505
Database identifiers
- CAS
53545-96-3- PubChem CID
- 4638215
- DTXSID
DTXSID30405069- EC Number
- 806-286-0
- Nikkaji
- J1.479.780G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- Boiling point
- 92 °C0.6 · 92 °C0.6 mm Hg(lit.)
- Density
- 1.197 g/mL · 1.197 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.465(lit.)
- Flash point
- 130 °F · 130 °F
- InChI
- 1S/C8H14BrN/c1-8(2,7-10)5-3-4-6-9/h3-6H2,1-2H3
- InChIKey
- BBBNHHFFABZOEK-UHFFFAOYSA-N
- SMILES
- CC(C)(CCCCBr)C#N
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
Safety & regulation
Safety data
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 3 - Flammable liquids
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesPhysical properties (such as refractive index and density) of 6-bromo-2,2-dimethylhexanenitrile have been reported.
General DescriptionPhysical properties (such as refractive index and density) of 6-bromo-2,2-dimethylhexanenitrile have been reported.
Upstream & downstream products
Upstream raw materials
Suppliers8 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
Related reactions
13 records
Compound notes
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