Basic information
- CAS
598-72-1- Standard SMILES
CC(Br)C(=O)O- InChIKey
MONMFXREYOKQTI-UHFFFAOYSA-N- Molecular formula
- C3H5BrO2
- Average molar mass
- 152.97 g/mol
- Monoisotopic mass
- 151.9472915
Overview
RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 2-Bromopropionic acid
- IUPAC
- 2-bromopropanoic acid
- English name
- 2-Bromopropionic acid
- Molecular formula
- C3H5BrO2
- Molecular weight
- 152.97
Names & synonyms
2-BROMOPROPIONIC ACID2-Bromopropanoic acid598-72-1Propanoic acid, 2-bromo-alpha-Bromopropionic acidDTXSID9027233UE0XVY2DT6NSC-172J631IDTXCID207233RefChem:85900209-947-6
Show more names
(S)-2-BROMOPROPANOIC ACID2-BROMOPROPANAMIDEA-BROMOPROPIONIC ACID2-broMide3-(3-(4'2-Bromopropion-Bromo-[1,1'DL-2-BromopropionicRARECHEM AL BO 1266
Propionic acid, 2-bromo-.alpha.-Bromopropionic acid(+/-)-2-Bromopropionic acid(+/-)-2-Bromopropanoic acid2-bromo-propionic acidBR1120S-2-Bromopropionic acidDL-2-Bromopropionic acid
Database identifiers
- CAS
598-72-1- PubChem CID
- 11729
- DTXSID
DTXSID9027233- ChEMBL
CHEMBL3182324- UNII
- UE0XVY2DT6
- EC Number
- 209-947-6
- Nikkaji
- J480D、J631I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 61.8
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Vapor Pressure0.29 [mmHg]
Physical Description
Liquid
Colorless melt; mp = 25 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 25.7 °C · 25.7°C
- Boiling point
- 203 °C · 203 °C (lit.)
- Density
- 1.7 g/mL · 1.7 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.475(lit.)
- Flash point
- 212 °F · 212 °F
- storage temp.
- room temp
- form
- Liquid After Melting
- pka
- 1 · pK1: 2.971 (25°C)
- Specific Gravity
- 1.7 · 1.7
- color
- Clear colorless to yellow
- Water Solubility
- soluble
- BRN
- 605451 · 605451
- Dielectric constant
- 11 · 11.0
- Major Application
- environmental
- InChI
- 1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
- InChIKey
- MONMFXREYOKQTI-UHFFFAOYSA-N
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 XVY2DT6 · UE0XVY2DT6
- NIST Chemistry Reference
- 2 · 2-Bromopropanoic acid(598-72-1)
- EPA Substance Registry System
- 2 · Propanoic acid, 2-bromo- (598-72-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H314-H290
- Precautionary statements
- 501 · P501-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Hazard Codes
- C,Xi,F
- Risk Statements
- 22 · 22-34-40-36/37/38-38-11
- Safety Statements
- 26 · 26-36/37/39-45-36-16-24-9
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 2451715 · UA2451715
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Skin · Flam. Liq. 2Skin Irrit. 2
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (69.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 163 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-bromo-
Propanoic acid, 2-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10591
2-Bromopropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes other degenerative changes in brain, ataxia, changes in sodium, and muscle weakness in 2- and 3-day intermittent oral studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS] See 3-Bromopropionic acid.
Hazard Classes and CategoriesAcute Tox. 3 (69.9%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA2451715
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 22-34-40-36/37/38-38-11
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,Xi,F
- safety_code
- 26-36/37/39-45-36-16-24-9
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H301-H314-H290
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 2Skin Irrit. 2
- Precautionary statements
- P501-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesChemical reaction regulator
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Propanoic acid, 2-bromo-: ACTIVE
Applications
UsesIt is employed as pharmaceutical and agrochemical intermediate. It is used as an alkylation agent for mercaptans and other sulfur containing compounds.
Uses2-Bromopropionic Acid is a versatile reactant used in emulsion polymerization in the preparation of reversible addition-fragmentation chain transfer (RAFT) agent.
Preparation methods
Preparation2-Bromopropionic acid is obtained by bromination of propionic acid. Add propionic acid and phosphorus trichloride to the reaction kettle, keep the temperature at 80°C, slowly add bromine to the reaction solution dropwise, and heat up to 85°C after the addition of bromine, and raise the temperature to 100°C when the color of bromine disappears completely, it takes about 2~3h, and then the bromine and hydrobromic acid are recovered under reduced pressure, and then the finished product is obtained by distillation under reduced pressure.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
82 records
Compound notes
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