4-Bromobutyl nitrate

HCID 10420252CAS 146563-40-8

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Grundinformationen

Standard-SMILES: O=[N+]([O-])OCCCCBr
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
Summenformel: C4H8BrNO3
Durchschnittliche Molmasse: 198,02 g/mol
Monoisotopische Masse: 196,96875522

Namen und Bezeichner

Bevorzugter Name: 4-Bromobutyl nitrate
IUPAC: 4-bromobutyl nitrate
Englischer Name: 4-bromobutyl nitrate
Summenformel: C4H8BrNO3
Molmasse: 198.02

Namen und Synonyme

4-bromobutyl NitrateRefChem:520491823-981-4146563-40-84-bromobutylnitrate1-Butanol, 4-bromo-, 1-nitrate4-?Bromo-1-?butanol 1-?Nitrate4-nitrooxybutyl bromideC4H8BrNO34-(Nitrooxy)butyl bromide1-bromo-4-(nitrooxy)butaneSCHEMBL1319845

Weitere Namen anzeigen

SKL1194-Bromo-1-butanol 1-Nitrate

DTXSID90439582IKDHVMDABUMCLO-UHFFFAOYSA-NAKOS040824550DB-218502CS-0498368G33713EN300-19324306F9995-2702

Datenbank-Bezeichner

CAS: 146563-40-8
PubChem CID: 10420252
DTXSID: DTXSID90439582
EC Number: 823-981-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 82,4

Physikochemische Eigenschaften

Siedepunkt: 220 · 220.0±23.0 °C(Predicted)
Dichte: 1.56 · 1.560±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Pale Yellow
InChI: InChI=1S/C4H8BrNO3/c5-3-1-2-4-9-6(7)8/h1-4H2
InChIKey: IKDHVMDABUMCLO-UHFFFAOYSA-N
SMILES: C(O[N+]([O-])=O)CCCBr

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen

Verwenden4-bromobutyl nitrate is an intermediate in synthesizing Latanoprostene Bunod (L177335). It is a derivative of Latanoprost and is used in the treatment of interocular pressure.

Darstellung · 1 Eintrag

synthetische4-Bromobutyl nitrate is a thermally unstable oily liquid, which is used to obtain nitrooxyalkyl esters of pharmacologically active carboxylic acids (WO 04/020384, WO 04/020385). 4-Bromobutyl nitrate not dissolved in solvents is added to the solution / suspension of pharmacologically active carboxylic acids such as naproxen, ferulic acid, etc. 4-Bromobutyl nitrate is obtained by nitration with a sulfonitizing mixture of 4-bromo-1-hydroxybutane (Chem. Pharm. Bull., 1993, 41, p. 1040). The reaction is carried out by adding 4-bromo-1-hydroxybutane to the crude sulphonating mixture in the absence of solvents or diluents. The reaction is limited to a laboratory scale since the method is potentially explosive due to a sudden increase in temperature and gas production.https://patents.google.com/patent/RU2388746C2/en