2-Benzoylbenzoesure

OBBA · 2-CARBOXYBENZOPHENONE · skp10a · AKOS BBS-00000803 · RARECHEM AL BO 1426 · o-benzoyl-benzoicaci · 2-benzoyl-benzoicaci · o-Carboxybenzophenone

Identifikatoren & physikalische Daten

CAS No.	27458-06-6
Summenformel	C14H10O3
Durchschnittliche Molmasse	226,23 g/mol
Monoisotopische Masse	226,06299418 g/mol
SMILES	O=C(O)c1ccccc1C(=O)c1ccccc1
InChIKey	FGTYTUFKXYPTML-UHFFFAOYSA-N
PubChem CID	6813
ChEMBL	CHEMBL196812
EC No.	201-612-2
DTXSID	DTXSID6058924
Lokaler Name	2-Benzoylbenzoesure

XLogP	2,3
Polarare Oberfläche (TPSA)	54,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	17
Formalladung	0
Komplexität	292
Stoffklassen	Other Classes -> Benzophenones
SpringerMaterials Properties	Crystal structure
Color/Form	TRICLINIC NEEDLES (WATER + 1)
Löslichkeit	VERY SOL IN ALCOHOL & ETHERSOL IN HOT BENZENESOL IN HOT WATERChloroform (Slightly), Methanol (Slightly)284mg/L at 20℃
Schmelzpunkt	127-129 °CMP: 93.4 °C (+ WATER)126-129 °C (lit.)
Physical Description	Solid[HSDB] White or cream colored crystalline powder[MSDSonline]
Other Experimental Properties	UV: 1726 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /Benzoic acid, 3-benzoyl/
Siedepunkt	257-265 °C (lit.)
Dichte	1.2022 (rough estimate)
Brechungsindex	1.5767 (estimate)
Flammpunkt	257°C
Lagerbedingungen	Sealed in dry,Room Temperature
pKa (Säurekonstante)	pK1: 3.54 (25°C)
Aggregatzustand	Crystalline Powder
Farbe	Almost white to slightly beige
BRN	1107841
InChI	1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
InChIKey	FGTYTUFKXYPTML-UHFFFAOYSA-N
SMILES	OC(=O)c1ccccc1C(=O)c2ccccc2
LogP (Verteilungskoeffizient)	1.4 at 35℃
CAS Datenbank	85-52-9(CAS DataBase Reference)
NIST chemische Informationen	Benzoic acid, 2-benzoyl-(85-52-9)
EPA chemische Informationen	Benzoic acid, 2-benzoyl- (85-52-9)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 51.7% (62 of 120) of all reports.WarningH315 (47.5%): 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 120 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: Benzoic acid, 2-benzoyl-Status: Active Update: 31-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28396Benzoic acid, 2-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	An irritant[MSDSonline]
Hazard Classes and Categories	Skin Irrit. 2 (47.5%)
Non-Human Toxicity Excerpts	MAX DAILY DOSE TOLERATED IP IN MICE WAS 31 MG/KG. /FROM TABLE/
Wassergefährdungsklasse (WGK)	2
TSCA-Inventar-Status	TSCA listed
Zollcode	29183000
RTECS-Nr.	DG3600000
R-Sätze (R)	36/37/38
Toxizität	LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36-37/39
Lagerklasse	11 - Combustible Solids
Gefahrstoffdaten	85-52-9(Hazardous Substances Data)