Ethanone, 1-phenyl-, dihydroxy deriv.

HCID 99611

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Grundinformationen

CAS: 1075-06-5
Standard-SMILES: O=C(c1ccccc1)C(O)O
InChIKey: NBIBDIKAOBCFJN-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Namen und Bezeichner

Bevorzugter Name: Ethanone, 1-phenyl-, dihydroxy deriv.
IUPAC: 2,2-dihydroxy-1-phenylethanone
Englischer Name: Phenylglyoxal monohydrate
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

2,2-Dihydroxy-1-phenylethan-1-oneDioxyacetophenoneDihydroxy 1-phenylethanoneDTXSID501032251Ethanone, 1-phenyl-, dihydroxy deriv.RefChem:592531DTXCID501324208626-958-52,2-Dihydroxy-1-phenylethanone2,2-Dihydroxy-1-phenyl-ethanoneEthanone, 2,2-dihydroxy-1-phenyl-Acetophenone, 2,2-dihydroxy-

Weitere Namen anzeigen

PHENYLGLYOXALPHENYLGLYOXAL HYDRATE2,2-dihydroxy-acetophenonPhenylglyoxal hydrate 97%2,2-dihydroxyacetophenonePhenylglyoxal monohydrateP-PHENYLGLYOXAL MONOHYDRATE

NSC-249825alpha,alpha-DihydroxyacetophenonePhenylglyoxalhydrateBRN 24377416A8BDX43XDSCHEMBL157066orb1303671SCHEMBL1714628

Datenbank-Bezeichner

CAS: 1075-06-5、28631-86-9
PubChem CID: 99611
DTXSID: DTXSID501032251
UNII: 6A8BDX43XD
EC Number: 626-958-5
Nikkaji: J888.400E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-79 °C(lit.)
Siedepunkt: 142 °C125 · 142 °C125 mm Hg(lit.)
Dichte: 1.1603 · 1.1603 (rough estimate)
Brechungsindex: 1.512 · 1.5120 (estimate)
Flammpunkt: 142 °C/125mm · 142°C/125mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 95 % · 95% ethanol: soluble5%, clear to very slightly hazy, colorless to light yellow
pka: 10.97 · 10.97±0.41(Predicted)
Aggregatzustand: Powder
Farbe: White to light yellow or pinkish
Wasserlöslichkeit: Partly miscible with water.
BRN: 1854721 · 1854721
InChI: 1S/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
InChIKey: YQBLQKZERMAVDO-UHFFFAOYSA-N
SMILES: [H]O[H].[H]C(=O)C(=O)c1ccccc1
CAS Datenbank: 1075 · 1075-06-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2914.40.4000
RTECS-Nr.: MD3260000
risk_code: 22-36/37/38
Toxizität: mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 365, 1959.
hazard_code: Xn
safety_code: 22-26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Anwendungen · 1 Eintrag

VerwendenPhenylglyoxal monohydrate was used to modify pig muscle carbonic anhydraseIII and as a specific reagent for arginine groups. It was also used to prepare pyrrolinone and furan derivatives and as as a chemiluminescent reagent for the determination of purines.