2-Acetoxybenzoylchlorid

2-Acetoxybenzoyl chloride

HCID 79668CAS 5538-51-2

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Grundinformationen

Standard-SMILES: CC(=O)Oc1ccccc1C(=O)Cl
InChIKey: DSGKWFGEUBCEIE-UHFFFAOYSA-N
Summenformel: C9H7ClO3
Durchschnittliche Molmasse: 198,6 g/mol
Monoisotopische Masse: 198,00837176

Namen und Bezeichner

Bevorzugter Name: 2-Acetoxybenzoyl chloride
IUPAC: (2-carbonochloridoylphenyl) acetate
Lokaler Name: 2-Acetoxybenzoylchlorid
Englischer Name: O-ACETYLSALICYLOYL CHLORIDE
Summenformel: C9H7ClO3
Molmasse: 198.6

Namen und Synonyme

2-Acetoxybenzoyl chlorideBenzoyl chloride, 2-(acetyloxy)-EINECS 226-899-1NSC 97216DTXSID10203924RefChem:462798DTXCID40126415226-899-15538-51-2o-Acetylsalicyloyl chloride2-(Chlorocarbonyl)phenyl acetateAcetylsalicyloyl chloride

Weitere Namen anzeigen

SKL1282AKOS BBS-000039252-(Chlorocarbonyl)O-ACETYLSALICYLOYL Co-AcetylsalicychlorideO-Acetoxybenzoylchloride

(2-carbonochloridoylphenyl) acetate2-(Acetyloxy)benzoyl chlorideAcetylsalicoyl chlorideMFCD0000066367R3L2L9J7NSC-972162-(carbonochloridoyl)phenyl acetateAspirin chloride

Datenbank-Bezeichner

CAS: 5538-51-2
PubChem CID: 79668
DTXSID: DTXSID10203924
UNII: 67R3L2L9J7
EC Number: 226-899-1
Nikkaji: J210.584E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-49 °C (lit.)
Siedepunkt: 107 · 107-110 °C/0.1 mmHg (lit.)
Dichte: 1.3219 · 1.3219 (rough estimate)
Brechungsindex: 20 · n20/D 1.536(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: powder to lump
Farbe: White to Orange to Green
Wasserlöslichkeit: Soluble in toluene. Reacts with water.
BRN: 880372 · 880372
Stabilität: Moisture Sensitive
InChI: 1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
InChIKey: DSGKWFGEUBCEIE-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccccc1C(Cl)=O
CAS Datenbank: 5538 · 5538-51-2(CAS DataBase Reference)
NIST chemische Informationen: Acetylsalicyloyl chloride(5538-51-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoyl chloride, 2-(acetyloxy)-

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

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

F: 3-10-21
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 22-34-37-29
hazard_code: C,Xi
hazard_note: Irritant/Corrosive/Moisture Sensitive
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

Anwendungen · 1 Eintrag

VerwendenO-Acetylsalicyloyl chloride was used in the synthesis of enantiomerically pure bidentate heteroorganic ligands built on simple achiral skeletons and containing an aziridine moiety. It was used in the general synthesis of acetoxybenzamides. It was used in the chemical synthesis of 2,2,6,6-tetramethyl-1-piperidinyloxy(TEMPO)-aspirin conjugate via condensation reaction with 4-hydroxy-TEMPO. It was used as reagent in acylation of cyclobutenediones.