Basic information
- Standard SMILES
CCC(Br)C(=O)O- InChIKey
YAQLSKVCTLCIIE-UHFFFAOYSA-N- Molecular formula
- C4H7BrO2
- Average molar mass
- 167 g/mol
- Monoisotopic mass
- 165.96294156
Names & identifiers
- Preferred name
- 2-Bromobutanoic acid
- IUPAC
- 2-bromobutanoic acid
- English name
- 2-Bromobutyric acid
- Molecular formula
- C4H7BrO2
- Molecular weight
- 167
Names & synonyms
2-Bromobutanoic acidRefChem:858572-BROMOBUTYRIC ACID80-58-0alpha-Bromobutyric acidButanoic acid, 2-bromo-2385-70-8Butyric acid, 2-bromo-Procaterol Impurity 8.alpha.-Bromobytyric acidMCO6PW23BT(+/-)-2-bromobutyric acid
Show more names
Procaterol 16AKOS BBS-00004219α-Bromobutyricacid2-bromo-butanoicacia-Bromobutyric Acidα-bromo-butanoic aciddl-2-Bromobutyricacid2-Bromobutyricacid,98%
.alpha.-Bromo-n-butyric acidButyric acid, .alpha.-bromo-NSC-80242-Bromobutanoicaciddl-2-Bromobutyric acidUNII-MCO6PW23BTButyric acid, alpha-bromo-bromobutyric acid
Database identifiers
- CAS
80-58-0- PubChem CID
- 6655
- DTXSID
DTXSID90861642- UNII
- MCO6PW23BT
- EC Number
- 201-294-5
- Nikkaji
- J38.169A
Properties
Computed structural properties
- XLogP
- 1.4
- 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
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
LogP1.42
Vapor Pressure0.1 [mmHg]
Physical DescriptionOily liquid; [Merck Index]
Physicochemical properties
- Melting point
- -4 °C · -4 °C (lit.)
- Boiling point
- 99 · 99-103 °C/10 mmHg (lit.)
- Density
- 1.567 g/mL · 1.567 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.474(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- room temp
- solubility
- 15 part · water: soluble15 part
- form
- Liquid
- pka
- 1 · pK1: 2.939 (35°C)
- color
- Clear yellow
- Water Solubility
- 66 g/L · 66 g/L (20 ºC)
- Merck
- 14 · 14,1413
- BRN
- 1720950 · 1720950
- Dielectric constant
- 7.2 · 7.2(20℃)
- Major Application
- environmental
- InChI
- 1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
- InChIKey
- YAQLSKVCTLCIIE-UHFFFAOYSA-N
- CAS DataBase Reference
- 80 · 80-58-0(CAS DataBase Reference)
- FDA UNII
- 6 PW23BT · MCO6PW23BT
- NIST Chemistry Reference
- 2 · 2-Bromobutyric acid(80-58-0)
- EPA Substance Registry System
- 2 · 2-Bromobutyric acid (80-58-0)
- UNSPSC Code
- 77101502 · 77101502
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 270 · P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,C,F
- Risk Statements
- 22 · 22-36/37/38-34-38-11
- Safety Statements
- 26 · 26-28A-24-16-9-2-45-36/37/39
- RIDADR
- 3265 · 3265
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29349990 · 29349990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in mice: 310 mg/kg (Morrison)
- 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
H302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 12-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20431
2-Bromobutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCorrosive; [Merck Index] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; [Alfa Aesar MSDS] See 3-Bromopropionic acid.
Hazard Classes and CategoriesAcute Tox. 4 (94.4%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3265
- hs_code
- 29349990
- Toxicity
- LD50 orally in mice: 310 mg/kg (Morrison)
- risk_code
- 22-36/37/38-34-38-11
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,C,F
- safety_code
- 26-28A-24-16-9-2-45-36/37/39
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H302-H314
- 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
- Skin Irrit. 2
- Precautionary statements
- P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 2-bromo-: ACTIVE
Applications
Uses2-Bromobutyric acid was used in the synthesis of S-(1-carboxypropyl)-L-cysteine.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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