Basic information
- CAS
40894-00-6- Standard SMILES
CC(C)(CO)CBr- InChIKey
KQOQXYPZBYTICM-UHFFFAOYSA-N- Molecular formula
- C5H11BrO
- Average molar mass
- 167.04 g/mol
- Monoisotopic mass
- 165.99932707
Names & identifiers
- Preferred name
- 3-Bromo-2,2-dimethyl-1-propanol
- IUPAC
- 3-bromo-2,2-dimethylpropan-1-ol
- English name
- 3-Bromo-2,2-dimethyl-1-propanol
- Molecular formula
- C5H11BrO
- Molecular weight
- 167.04
Names & synonyms
3-Bromo-2,2-dimethyl-1-propanol40894-00-6DTXSID70193897NSC 127921RefChem:93096DTXCID10116388629-425-5KQOQXYPZBYTICM-UHFFFAOYSA-N3-bromo-2,2-dimethylpropan-1-olMFCD000046833-bromo-2,2-dimethyl-propan-1-ol1-Propanol,3-bromo-2,2-dimethyl-
Show more names
1-Propanol, 3-bromo-2,2-dimethyl-3-BroMo-2,2-diMethyl-1-propanol 96%3-BROMO-2,2-DIMETHYL-1-PROPANOL 99+%2,2-DIMETHYL-1-BROMO-3-HYDROXYPROPANEFmoc-menva-oh/3-bromo-2,2-dimethylpropan-1-ol40894-00-6 (1-Propanol,3-bromo-2,2-dimethyl- )
3-bromo-2,2-dimethylpropanol3-bromo-2,2-dimethyl1-propanol3bromo-2,2-dimethyl-1-propanolA825337SY039504CS-0043654D97756EN300-199460
Database identifiers
- CAS
40894-00-6- PubChem CID
- 142501
- DTXSID
DTXSID70193897- EC Number
- 629-425-5
- Nikkaji
- J1.074.279J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 52
Physicochemical properties
- Boiling point
- 184 · 184-187 °C (lit.)
- Density
- 1.358 g/mL · 1.358 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.479(lit.)
- Flash point
- 168 °F · 168 °F
- storage temp.
- Store at room temperature
- pka
- 14.74 · 14.74±0.10(Predicted)
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
- InChIKey
- KQOQXYPZBYTICM-UHFFFAOYSA-N
- SMILES
- C(O)C(C)(C)CBr
- CAS DataBase Reference
- 40894 · 40894-00-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2905599890
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- 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
Uses3-Bromo-2,2-dimethyl-1-propanol was used in the synthesis of 3-bromo-2,2-dimethylpropanal by undergoing oxidation with pyridinium chlorochromate, mixed with silica, in dichloromethane.
Upstream & downstream products
Downstream products
Suppliers67 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
121 records
Compound notes
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