Basic information
- CAS
41459-42-1- Standard SMILES
O=C(O)C(CBr)CBr- InChIKey
QQZJWQCLWOQDQV-UHFFFAOYSA-N- Molecular formula
- C4H6Br2O2
- Average molar mass
- 245.9 g/mol
- Monoisotopic mass
- 243.87345363
Names & identifiers
- Preferred name
- 3-Bromo-2-(bromomethyl)propionic acid
- IUPAC
- 3-bromo-2-(bromomethyl)propanoic acid
- English name
- 3-Bromo-2-(bromomethyl)propionic acid
- Molecular formula
- C4H6Br2O2
- Molecular weight
- 245.9
Names & synonyms
3-Bromo-2-(bromomethyl)propionic acid41459-42-13-Bromo-2-(bromomethyl)propanoic acidDTXSID20312632RefChem:498376DTXCID20263756609-928-6Propanoic acid, 3-bromo-2-(bromomethyl)-MFCD00010643.beta.,.beta.-Dibromoisobutyric acid3-Bromo-2-(bromomethyl);propanoic acidBis(bromomethyl)acetic Acid
Show more names
3-Bromo-2-(bromomethyl)3-Bromo-2-(bromomethyl)prβ,β'-dibromoisobutyric acid3-Bromo-2-Bromomethyl Propionate3-Bromo-2-(bromomethyl)propionic acid 97%
A,A'-Dibromoisobutyric acid2-bromomethyl-3-bromopropanoic acidPropionic acid, 3-bromo-2-(bromomethyl)-SCHEMBL348796SCHEMBL6727965beta,beta'-Dibromoisobutyric acidSTR08257NSC259720
Database identifiers
- CAS
41459-42-1- PubChem CID
- 318915
- DTXSID
DTXSID20312632- EC Number
- 609-928-6
- Nikkaji
- J1.662.049A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 80.1
Physicochemical properties
- Melting point
- 98 · 98-101 °C(lit.)
- Boiling point
- 286.7 · 286.7±30.0 °C(Predicted)
- Density
- 2.121 · 2.121±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Soluble in acetic acid.
- form
- Crystalline Powder
- pka
- 3.33 · 3.33±0.11(Predicted)
- color
- Off-white to brown
- BRN
- 1752505 · 1752505
- InChI
- InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
- InChIKey
- QQZJWQCLWOQDQV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(CBr)CBr
- CAS DataBase Reference
- 41459 · 41459-42-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · Propionic acid, 3-bromo-2-(bromomethyl)-(41459-42-1)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159000
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
Chemistry & industry
Applications
Uses3-Bromo-2-(bromomethyl)propionic acid acts as an organic building block for the preparation of beta-substituted acrylates. It is used in the preparation of t-butyl 2-(phenylthiomethyl) propenoate, t-butyl 3-(phenylthio)-2-(phenylthiomethyl)propenoate and 3-(phenylthio)-2-(phenyl-sulfinylmethyl)propenoate. Further, it plays an important role in the synthesis of beta-lactams by cyclization of the corresponding amide.
General Description3-Bromo-2-(bromomethyl)propionic acid reacts with alkaline arsenite to yield (RS)-3-arsono-2-(hydroxymethyl)propionic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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