Basic information
- CAS
23426-63-3- Standard SMILES
COC(=O)C(C)(C)Br- InChIKey
PQUSVJVVRXWKDG-UHFFFAOYSA-N- Molecular formula
- C5H9BrO2
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.97859163
Names & identifiers
- Preferred name
- Methyl 2-bromo-2-methylpropionate
- IUPAC
- methyl 2-bromo-2-methylpropanoate
- English name
- Methyl 2-bromo-2-methylpropionate
- Molecular formula
- C5H9BrO2
- Molecular weight
- 181.03
Names & synonyms
23426-63-3methyl 2-bromo-2-methylpropanoateMethyl 2-bromo-2-methylpropionatePropanoic acid, 2-bromo-2-methyl-, methyl ester8SA4292KBMEINECS 245-657-6NSC-406890AI3-15919DTXSID40177982NSC 406890PROPIONIC ACID, 2-BROMO-2-METHYL-, METHYL ESTERRefChem:814169
Show more names
Methyl α-broMo-methyl a-bromobutyrateMETHYL A-BROMOISOBUTYRATEMethyl α-bromoisobutyrateMethyl 2-bromoisobutylateMethyl Alpha-Bromobutyrate
DTXCID00100473245-657-6Methyl 2-bromoisobutyrate2-Bromo-2-methylpropionic acid methyl esterMFCD000178542-bromo-2-methyl-propionic acid methyl estermethyl 2-bromo-2-methyl-propanoateMethyl alpha-bromoisobutyrate
Database identifiers
- CAS
23426-63-3- PubChem CID
- 90097
- DTXSID
DTXSID40177982- UNII
- 8SA4292KBM
- EC Number
- 245-657-6
- Nikkaji
- J228.961J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 98.6
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 52 °C · 52 °C(Press: 19 Torr)
- Density
- 1.399 g/mL · 1.399 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.451
- Flash point
- 49 °C · 49 °C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- BRN
- 1209484 · 1209484
- InChI
- InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
- InChIKey
- PQUSVJVVRXWKDG-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C(Br)(C)C
- CAS DataBase Reference
- 23426 · 23426-63-3(CAS DataBase Reference)
- FDA UNII
- 8 SA4292KBM · 8SA4292KBM
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2929 · UN 2929 6.1/PG 2
- WGK Germany
- 3 · 3
- F
- 19 · 19
- HazardClass
- 3 · 3
- HS Code
- 29159000 · 29159000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.
Warning
H226 (95.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (95.6%)
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2929 6.1/PG 2
- hs_code
- 29159000
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Applications
UsesAtom Transfer Radical Polymerization (ATRP) initiator that will generate a polymer with a methyl end group
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Alfa Chemistry1-516-6625404 · [email protected]
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Related reactions
124 records
Compound notes
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