2-(4-Chlorbenzoyl)benzoesure

2-(4'-Chlorobenzoyl)benzoic acid

HCID 66564CAS 60839-51-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
Summenformel: C14H9ClO3
Durchschnittliche Molmasse: 260,67 g/mol
Monoisotopische Masse: 260,0240218

Namen und Bezeichner

Bevorzugter Name: 2-(4'-Chlorobenzoyl)benzoic acid
IUPAC: 2-(4-chlorobenzoyl)benzoic acid
Lokaler Name: 2-(4-Chlorbenzoyl)benzoesure
Englischer Name: 2-(4-Chlorobenzoyl)benzoic acid
Summenformel: C14H9ClO3
Molmasse: 260.67

Namen und Synonyme

2-(4-Chlorobenzoyl)benzoic acid85-56-3Benzoic acid, 2-(4-chlorobenzoyl)-2-(4'-chlorobenzoyl)benzoic acido-(p-Chlorobenzoyl)benzoic acid2-(p-Chlorobenzoyl)benzoic acido-(4-Chlorobenzoyl)benzoic acidBenzoic acid, o-(p-chlorobenzoyl)-3U7W4YOY3RNSC 7825NSC-7825EINECS 201-615-9

Weitere Namen anzeigen

CBBA2-(4-ChloroTIMTEC-BB SBB003088p-Chlorobenzoylbenzoic acid4-Chlro-2-benzoylbenzoic acid2-(4-Chlorobenzoyl)benzoicaci2-Carboxy-4-chlorobenzophenone

AI3-15224DTXSID10589274-CHLOROBENZOPHENONE-2'-CARBOXYLIC ACID60839-51-2RefChem:455944DTXCID7048453Benzoic acid, o-(p-chlorobenzoyl)-(8CI)201-615-9

Datenbank-Bezeichner

CAS: 60839-51-2、85-56-3
PubChem CID: 66564
DTXSID: DTXSID1058927
ChEMBL: CHEMBL81936
UNII: 3U7W4YOY3R
EC Number: 201-615-9
Nikkaji: J39.686I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 321

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-150 °C (lit.)
Siedepunkt: 470.8 · 470.8±30.0 °C(Predicted)
Dichte: 1.357 · 1.357±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 0.28 g/l · 0.28g/l
Aggregatzustand: Solid
pka: 3.26 · 3.26±0.36(Predicted)
Farbe: White to Off-White
PH: 3 · 3 (1g/l, H2O, 20℃)
Wasserlöslichkeit: 136 mg/L · 136mg/L at 20℃
BRN: 649894 · 649894
Henry's Law Constant: 3.4 · 3.4×105 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1C(=O)c2ccc(Cl)cc2
LogP: 1 at · 1 at 25℃
CAS Datenbank: 85 · 85-56-3(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2-(4-chlorobenzoyl)- (85-56-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (60.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 114 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

Hazard Classes and CategoriesAcute Tox. 4 (60.5%)；Skin Irrit. 2 (98.2%)；Eye Irrit. 2A (98.2%)；STOT SE 3 (97.4%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22870

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-(4-chlorobenzoyl)-: ACTIVE

Anwendungen

Verwenden2-(4-Chlorobenzoyl)benzoic acid was used in the preparation of bisphthalazinone monomers, required for the synthesis of phthalazinone containing poly(arylene ether)s, poly(arylene thioether)s and poly(arylene sulfone)s.