3-Bromo-2-methylpropionic acid
Basic information
- CAS
56970-78-6- Standard SMILES
CC(CBr)C(=O)O- InChIKey
BUPXDXGYFXDDAA-UHFFFAOYSA-N- Molecular formula
- C4H7BrO2
- Average molar mass
- 167 g/mol
- Monoisotopic mass
- 165.96294
Names & identifiers
- Preferred name
- 3-Bromo-2-methylpropionic acid
- IUPAC
- 3-bromo-2-methylpropanoic acid
- English name
- 3-Bromo-2-methylpropionic acid
- Molecular formula
- C4H7BrO2
- Molecular weight
- 167
Names & synonyms
56970-78-63-Bromo-2-methylpropionic AcidPropanoic acid, 3-bromo-2-methyl-NSC20147207304AI75IUNII-07304AI75INSC-201472PROPIONIC ACID, 3-BROMO-2-METHYL-(2RS)-3-BROMO-2-METHYLPROPANOIC ACID.BETA.-BROMOISOBUTANOIC ACIDCAPTOPRIL IMPURITY D [EP IMPURITY]80586-28-3
Show more names
Captopril impurity DCaptopril impurity D CRS3-broMo-2-Methylbutanoate3-Bromoisobutyric Acid >Methyl-3-bromopropionicacid2-METHYL-3-BROMOPROPIONIC ACIDCaptopril?-?Impurity?D?(EP/BP)
CAPTOPRIL IMPURITY D (EP IMPURITY)RefChem:93133BETA-BROMOISOBUTANOIC ACID(+-)-3-BROMO-2-METHYLPROPIONIC ACID684-908-83-bromo-2-methylpropanoic acidCaptopril EP Impurity D3-Bromoisobutyric Acid
Database identifiers
- CAS
56970-78-6、80586-28-3- PubChem CID
- 304776
- DTXSID
DTXSID001380019- UNII
- 07304AI75I
- EC Number
- 641-710-6、684-908-8
- Nikkaji
- J106.047C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72.1
Physicochemical properties
- Melting point
- 173 °C · 173 °C (decomp)
- Boiling point
- 115 °C · 115 °C(Press: 14 Torr)
- Density
- 1.59 · 1.59
- refractive index
- 1.475 · 1.4750-1.4790
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol (Slightly)
- pka
- 4.09 · 4.09±0.10(Predicted)
- form
- Liquid
- color
- Colourless to Pale Yellow
- Stability
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C4H7BrO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)
- InChIKey
- BUPXDXGYFXDDAA-UHFFFAOYSA-N
- SMILES
- BrCC(C)C(=O)O
- FDA UNII
- 7304 AI75I · 07304AI75I
- UNSPSC Code
- 41116107 · 41116107
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Danger
H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]
Hazard information
Hazard Classes and Categories
Met. Corr. 1 (33.3%)
Skin Corr. 1B (100%)
Safety data
- ridadr
- 3265
- hs_code
- 2915907098
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H290-H302+H312+H332-H314-H341
- Precautionary statements
- P201-P202-P234-P260-P264-P270-P271-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P390-P405-P406-P501
Chemistry & industry
Applications
Uses3-Bromo-2-methylpropionic Acid is used in the preparation of captopril selenium analogs as antioxidants and ACE inhibitors used as antihypertensive drugs.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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