Basic information
- CAS
584-93-0- Standard SMILES
CCCC(Br)C(=O)O- InChIKey
WMFATTFQNRPXBQ-UHFFFAOYSA-N- Molecular formula
- C5H9BrO2
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.97859163
Names & identifiers
- Preferred name
- Pentanoic acid, 2-bromo-
- IUPAC
- 2-bromopentanoic acid
- English name
- 2-Bromovaleric acid
- Molecular formula
- C5H9BrO2
- Molecular weight
- 181.03
Names & synonyms
2-Bromovaleric acidPentanoic acid, 2-bromo-alpha-Bromovaleric acidValeric acid, 2-bromo-alpha-Bromopentanoic acidValeric acid, alpha-bromo-NSC 184EINECS 209-546-6AI3-52317DTXSID10883447RefChem:859963Valeric acid, 2-bromo-(8CI)
Show more names
2-bromo-pentanoicaci2-Bromobul eric acid2-BROMO-N-VALERIC ACID2-Bromovalericacid,98%(S)-2-Bromovaleric Acid
DTXCID801022978209-546-6584-93-02-BROMOPENTANOIC ACID2-BROMOVALERICACID.alpha.-Bromovaleric acidMFCD00004217a-Bromo-n-valeric acid
Database identifiers
- CAS
584-93-0- PubChem CID
- 11446
- DTXSID
DTXSID10883447- EC Number
- 209-546-6
- Nikkaji
- J49.622G
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 82.5
Physicochemical properties
- Melting point
- 252 °C · 252 °C (sublm)
- Boiling point
- 132 · 132-136 °C/25 mmHg (lit.)
- Density
- 1.381 g/mL · 1.381 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4709(lit.)
- Flash point
- 230 °F · >230 °F
- form
- Liquid
- pka
- 2.97 · 2.97±0.20(Predicted)
- color
- Clear pale yellow
- Specific Gravity
- 1.381 · 1.381
- BRN
- 1721172 · 1721172
- InChI
- 1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
- InChIKey
- WMFATTFQNRPXBQ-UHFFFAOYSA-N
- SMILES
- CCCC(Br)C(O)=O
- CAS DataBase Reference
- 584 · 584-93-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · 2-Bromovaleric acid(584-93-0)
- EPA Substance Registry System
- 2 · Pentanoic acid, 2-bromo- (584-93-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H314
- Precautionary statements
- 261 · P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,C
- Risk Statements
- 23 · 23/24/25-34-22
- Safety Statements
- 26 · 26-27-28-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 6191500 · YV6191500
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29159000 · 29159000
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Corr. 1B
- 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 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (92.9%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YV6191500
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159000
- risk_code
- 23/24/25-34-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T,C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H301+H311+H331-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)
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentanoic acid, 2-bromo-: INACTIVE
Applications
Uses2-Bromovaleric acid was used in the solid-phase synthesis of 2,4,5-trisubstituted thiomorpholine-3-ones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
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Related reactions
4 records
Compound notes
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