Basic information
- Standard SMILES
CC(C)(C)C(=O)CBr- InChIKey
SAIRZMWXVJEBMO-UHFFFAOYSA-N- Molecular formula
- C6H11BrO
- Average molar mass
- 179.05 g/mol
- Monoisotopic mass
- 177.99932707
Overview
active-site directed covalent acetylcholinesterase inhib
Names & identifiers
- Preferred name
- Bromopinacolone
- IUPAC
- 1-bromo-3,3-dimethylbutan-2-one
- English name
- 1-Bromopinacolone
- Molecular formula
- C6H11BrO
- Molecular weight
- 179.05
Names & synonyms
1-Bromopinacolone5469-26-1Bromopinacolone1-Bromo-3,3-dimethyl-2-butanone1-BromopinacolinBromomethyl tert-butyl ketonePivaloylmethyl bromidetert-Butyl bromomethyl ketone2-BUTANONE, 1-BROMO-3,3-DIMETHYL-FU9GTL96KB1-bromo-2-pinacoloneNSC-25307
Show more names
DK8171-bromone1-BromopicoloneAKOS BBS-00003851
DTXSID50203145RefChem:75179DTXCID50125636226-794-01-Bromo-3,3-dimethylbutan-2-oneBromopinacolin1-Bromo-3,3-DiMethyl-Butan-2-Oneomega- Brompinakolin
Database identifiers
- CAS
5469-26-1- PubChem CID
- 21642
- DTXSID
DTXSID50203145- UNII
- FU9GTL96KB
- EC Number
- 226-794-0
- Nikkaji
- J138.325F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 91.2
Physicochemical properties
- Melting point
- -10 °C · -10 °C (lit.)
- Boiling point
- 188 · 188-194 °C (lit.)
- Density
- 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.466(lit.)
- Flash point
- 195 °F · 195 °F
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform, Methanol
- form
- Liquid
- color
- Clear pale yellow to yellow-brownish
- Water Solubility
- Insoluble in water.
- BRN
- 506485 · 506485
- InChI
- InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
- InChIKey
- SAIRZMWXVJEBMO-UHFFFAOYSA-N
- SMILES
- C(Br)C(=O)C(C)(C)C
- CAS DataBase Reference
- 5469 · 5469-26-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 GTL96KB · FU9GTL96KB
- NIST Chemistry Reference
- 2 · 2-Butanone, 1-bromo-3,3-dimethyl-(5469-26-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 1224 · 1224
- WGK Germany
- 3 · 3
- RTECS
- 7010000 · EL7010000
- F
- 8 · 8-10-21
- Hazard Note
- Irritant/Flammable
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 29147000 · 29147000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1-Bromo-3,3-dimethylbutan-2-butanone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-21
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- EL7010000
- ridadr
- 1224
- hs_code
- 29147000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,F
- hazard_note
- Irritant/Flammable
- safety_code
- 26-37/39
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Bromopinacolone is used as an iIntermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.
General Description1-Bromopinacolone is an α-bromoketone-aldehyde. Coupling of 1-bromopinacolone with various aldehyde electrophiles catalyzed by SmI2 has been reported. It acts as reversible competitive inhibitor for acetylcholinesterase, during hydrolysis of acetylcholine.
Upstream & downstream products
Upstream raw materials
Downstream products
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国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
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