2-Acetylbenzoesure

2-Acetylbenzoic acid

HCID 68474CAS 577-56-0

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Grundinformationen

Standard-SMILES: CC(=O)c1ccccc1C(=O)O
InChIKey: QDAWXRKTSATEOP-UHFFFAOYSA-N
Summenformel: C9H8O3
Durchschnittliche Molmasse: 164,16 g/mol
Monoisotopische Masse: 164,04734412

Namen und Bezeichner

Bevorzugter Name: 2-Acetylbenzoic acid
IUPAC: 2-acetylbenzoic acid
Lokaler Name: 2-Acetylbenzoesure
Englischer Name: 2-Acetylbenzoic acid
Summenformel: C9H8O3
Molmasse: 164.16

Namen und Synonyme

2-Acetylbenzoic acid577-56-0Benzoic acid, 2-acetyl-Acetophenone-2-carboxylic acidEINECS 209-413-2AI3-22133DTXSID00206404NSC 4076802-acetylbenzoateRefChem:84996DTXCID60128895209-413-2

Weitere Namen anzeigen

AKOS B028763AURORA KA-73002-AcetylbenzoicAKOS BBS-00000782RARECHEM AL BO 0871o-Carboxyacetophenone

QDAWXRKTSATEOP-UHFFFAOYSA-No-Acetylbenzoic acidBenzoic acid, acetyl-MFCD000024752-AcetYl-Benzoic AcidCHEMBL36292402-Acetylbenzoicacid2'-Acetophenonecarboxylic Acid

Datenbank-Bezeichner

CAS: 577-56-0
PubChem CID: 68474
DTXSID: DTXSID00206404
ChEMBL: CHEMBL3629240
EC Number: 209-413-2
Nikkaji: J95.012B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 198

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCrystal structure

LogP0.81

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-117 °C (lit.)
Siedepunkt: 251.61 °C · 251.61°C (rough estimate)
Dichte: 1.2132 · 1.2132 (rough estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Dichloromethane, Ethyl Acetate, Methanol (Slightly)
pka: 1 · pK1: 4.13 (25°C)
Aggregatzustand: Crystalline Powder
Farbe: Light yellow to light orange
Wasserlöslichkeit: Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water.
BRN: 1210557 · 1210557
InChI: InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: QDAWXRKTSATEOP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1C(C)=O
CAS Datenbank: 577 · 577-56-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Acetylbenzoic acid(577-56-0)

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)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 2-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Acetylbenzoic acid is used as a component of hair dyes. It is used as an intermediate for pharmaceutical, cosmetics, agrochemical and food industries.