4-Bromobutyric acid (HCID 75809)

Names & identifiers

Preferred name: 4-Bromobutyric acid
IUPAC: 4-bromobutanoic acid
English name: 4-Bromobutyric acid
Molecular formula: C4H7BrO2
Molecular weight: 167

Names & synonyms

4-Bromobutyric acid4-Bromobutanoic acidButanoic acid, 4-bromo-4-Bromo-n-butyric acidgamma-Bromobutyric acidCarboxypropyl bromideEINECS 220-083-9NSC 99322.gamma.-Bromobutyric acidDTXSID8052699GRHQDJDRGZFIPO-UHFFFAOYSA-RefChem:98188

Show more names

JACS-2623-87-24-bromo-butanoicaciRARECHEM AL BO 01765-Bromobutyric Acid4-Bromo butyroic acid

DTXCID2031297220-083-9GRHQDJDRGZFIPO-UHFFFAOYSA-NInChI=1/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)2623-87-2Butyric acid, 4-bromo-MFCD00002817NSC-99322

Database identifiers

CAS: 2623-87-2
PubChem CID: 75809
DTXSID: DTXSID8052699
ChEMBL: CHEMBL1229543
UNII: 4PG7LM4DBF
EC Number: 220-083-9
Nikkaji: J192.135E

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 62.7

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 30 · 30-31 °C (lit.)
Boiling point: 128 · 128-131 °C/11 mmHg (lit.)
Density: 1.4397 · 1.4397 (rough estimate)
refractive index: 1.473 · 1.4730 (estimate)
Flash point: 115 °C · 115 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), DMSO, Methanol (Slightly), Water (Slightly)
pka: 4.51 · 4.51±0.10(Predicted)
form: Low Melting Crystals
color: Light brown
Water Solubility: Soluble in water and dilute alkali.
Sensitive: Light Sensitive
BRN: 1743056 · 1743056
InChI: 1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
InChIKey: GRHQDJDRGZFIPO-UHFFFAOYSA-N
SMILES: BrCCCC(O)=O
CAS DataBase Reference: 2623 · 2623-87-2(CAS DataBase Reference)
FDA UNII: 4 PG7LM4DBF · 4PG7LM4DBF
NIST Chemistry Reference: 4 · 4-Bromobutyric acid(2623-87-2)
EPA Substance Registry System: 4 · 4-Bromobutyric acid (2623-87-2)
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-28A
RIDADR: 3261 · UN 3261 8/PG 3
WGK Germany: 3 · 3
F: 13 · 13
Hazard Note: Corrosive/Light Sensitive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29159080 · 29159080
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 52 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Butanoic acid, 4-bromo-

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Safety data

F: 13
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 3
hs_code: 29159080
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Light Sensitive
safety_code: 26-36/37/39-45-28A
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 4-bromo-: ACTIVE

Applications

Uses4-Bromobutyric acid is used as a bifunctional cross-linker and as a pharmaceutical intermediate. It is also used to synthesize 4-Bromobutyryl chloride.