4-Brombuttersure

4-Bromobutyric acid

HCID 75809CAS 2623-87-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)CCCBr
InChIKey: GRHQDJDRGZFIPO-UHFFFAOYSA-N
Summenformel: C4H7BrO2
Durchschnittliche Molmasse: 167 g/mol
Monoisotopische Masse: 165,96294156

Namen und Bezeichner

Bevorzugter Name: 4-Bromobutyric acid
IUPAC: 4-bromobutanoic acid
Lokaler Name: 4-Brombuttersure
Englischer Name: 4-Bromobutyric acid
Summenformel: C4H7BrO2
Molmasse: 167

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 62,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-31 °C (lit.)
Siedepunkt: 128 · 128-131 °C/11 mmHg (lit.)
Dichte: 1.4397 · 1.4397 (rough estimate)
Brechungsindex: 1.473 · 1.4730 (estimate)
Flammpunkt: 115 °C · 115 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), DMSO, Methanol (Slightly), Water (Slightly)
pka: 4.51 · 4.51±0.10(Predicted)
Aggregatzustand: Low Melting Crystals
Farbe: Light brown
Wasserlöslichkeit: Soluble in water and dilute alkali.
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 Datenbank: 2623 · 2623-87-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Bromobutyric acid(2623-87-2)
EPA chemische Informationen: 4 · 4-Bromobutyric acid (2623-87-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory InformationChemical: Butanoic acid, 4-bromo-

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

Sicherheitsdaten

F: 13
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 3
hs_code: 29159080
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Light Sensitive
safety_code: 26-36/37/39-45-28A
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoic acid, 4-bromo-: ACTIVE

Anwendungen

Verwenden4-Bromobutyric acid is used as a bifunctional cross-linker and as a pharmaceutical intermediate. It is also used to synthesize 4-Bromobutyryl chloride.