4-Brombenzoylchlorid

4-Bromobenzoyl chloride

HCID 68515CAS 586-75-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(Cl)c1ccc(Br)cc1
InChIKey: DENKGPBHLYFNGK-UHFFFAOYSA-N
Summenformel: C7H4BrClO
Durchschnittliche Molmasse: 219,46 g/mol
Monoisotopische Masse: 217,91340453

Namen und Bezeichner

Bevorzugter Name: 4-Bromobenzoyl chloride
IUPAC: 4-bromobenzoyl chloride
Lokaler Name: 4-Brombenzoylchlorid
Englischer Name: 4-Bromobenzoyl chloride
Summenformel: C7H4BrClO
Molmasse: 219.46

Namen und Synonyme

4-Bromobenzoyl chlorideBenzoyl chloride, 4-bromo-NSC 7091EINECS 209-580-1DTXSID2060412RefChem:98180DTXCID7042439209-580-1DENKGPBHLYFNGK-UHFFFAOYSA-N586-75-4p-Bromobenzoyl chloride4-Bromobenzoylchloride

Weitere Namen anzeigen

4-BromobenzoyLAKOS BBS-00003926Of broMine chloride4-Bromobenzoyl chlor4-Brorobenzoylchloride4-bromo-benzoylchlorid4-Brombenzoesαurechlorid

Benzoyl chloride, p-bromo-p-Bromobenzoyl chloride, p-bromo-MFCD000006834-bromo-benzoyl chlorideNSC-70914-bromobenzoic acid chloridep-Brombenzoylchlorid4bromobenzoyl chloride

Datenbank-Bezeichner

CAS: 586-75-4
PubChem CID: 68515
DTXSID: DTXSID2060412
UNII: W72HA95JJC
EC Number: 209-580-1
Nikkaji: J94.963I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 36 · 36-39 °C(lit.)
Siedepunkt: 246 °C · 246 °C
Dichte: 1.6111 · 1.6111 (rough estimate)
Brechungsindex: 1.5963 · 1.5963 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, Methanol (Slightly)
Aggregatzustand: Low Melting Solid
Farbe: White to light brown
Wasserlöslichkeit: Soluble in methanol. Reacts with water forming Hcl.
BRN: 636641 · 636641
Stabilität: Moisture Sensitive
InChI: 1S/C7H4BrClO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey: DENKGPBHLYFNGK-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccc(Br)cc1
CAS Datenbank: 586 · 586-75-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzoyl chloride, 4-bromo-(586-75-4)
EPA chemische Informationen: 4 · Benzoyl chloride, 4-bromo- (586-75-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoyl chloride, 4-bromo-

4-Bromobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

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

Sicherheitsdaten

F: 19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 34-37
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoyl chloride, 4-bromo-: ACTIVE

Anwendungen

Verwenden4-Bromobenzoyl chloride is used in the synthesis of HIV-1 protease inhibitors. It is also used in the synthesis of oxazoles, cyclohexanone derivatives as analgesic and antimicrobial agents.