Basic information
- CAS
565-74-2- Standard SMILES
CC(C)C(Br)C(=O)O- InChIKey
UEBARDWJXBGYEJ-UHFFFAOYSA-N- Molecular formula
- C5H9BrO2
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.97859
Names & identifiers
- Preferred name
- 2-Bromoisovaleric acid
- IUPAC
- 2-bromo-3-methylbutanoic acid
- English name
- 2-Bromo-3-methylbutyric acid
- Molecular formula
- C5H9BrO2
- Molecular weight
- 181.03
Names & synonyms
2-Bromoisovaleric acidRefChem:555416565-74-22-Bromo-3-methylbutyric acid2-Bromo-3-methylbutanoic acidButanoic acid, 2-bromo-3-methyl-alpha-Bromoisovaleric acid2-Bromo-3-methylbutyricacidButyric acid, 2-bromo-3-methyl-NSC 167EINECS 209-291-0UNII-M69LGV465C
Show more names
2-broMo acid2-BromoisovaLUNII:M69LGV465C2-Bromo-iso-acid-Bromo-iso-valericacidA-BROMOISOVALERIC ACIDα-bromo isovaleric acid2-BROMOISOPENTANOIC ACID
.alpha.-Bromoisovaleric acidMFCD00004210BRN 1721146M69LGV465CAI3-21065169320-29-0NSC-167NSC-6967
Database identifiers
- CAS
565-74-2- PubChem CID
- 11268
- DTXSID
DTXSID30870617- UNII
- M69LGV465C
- EC Number
- 209-291-0
- Nikkaji
- J6.513G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90
Physicochemical properties
- Melting point
- 39 · 39-42 °C(lit.)
- Boiling point
- 124 · 124-126 °C20 mm Hg(lit.)
- Density
- 1.421 · 1.4210 (rough estimate)
- refractive index
- 1.479 · 1.4790 (estimate)
- Flash point
- 107 °C · 107°C
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- alcohol: soluble(lit.)
- form
- Crystalline Powder or Chunks
- pka
- 3 · 3.00±0.10(Predicted)
- color
- White to beige
- Merck
- 14 · 14,1422
- BRN
- 1721146 · 1721146
- Dielectric constant
- 6.5 · 6.5(20.0℃)
- InChI
- 1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
- InChIKey
- UEBARDWJXBGYEJ-UHFFFAOYSA-N
- SMILES
- CC(C)C(Br)C(O)=O
- CAS DataBase Reference
- 565 · 565-74-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 69 LGV465C · M69LGV465C
- NIST Chemistry Reference
- 2 · Butanoic acid, 2-bromo-3-methyl-(565-74-2)
- EPA Substance Registry System
- 2 · Butanoic acid, 2-bromo-3-methyl- (565-74-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312-H314
- Precautionary statements
- 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 21 · 21/22-34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 8055000 · ES8055000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29159080 · 29159080
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-bromo-3-methyl-
Status: Active Update: 01-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30273
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (93.8%)；Skin Corr. 1B (100%)
Regulatory information
Regulatory Information
Chemical: Butanoic acid, 2-bromo-3-methyl-
Status: Active Update: 01-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30273
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ES8055000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159080
- risk_code
- 21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- 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
- H302+H312-H314
- Limited Quantities
- 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
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
- P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 2-bromo-3-methyl-: ACTIVE
Applications
Uses2-Bromo-3-methylbutyric acid has been used in the preparation of optically active N-methylvalines.
Uses2-Bromo-3-methylbutyric acid was used to study the conjugation of glutathione (GSH) with (R)-and (S)-α-bromoisovaleric acid (BI) in the rat 1 .
General DescriptionMechanism of action of methylamine on optically active 2-bromo-3-methylbutyric acid has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
80 records
Compound notes
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