CAS 21392-45-0 7-Hydroxycoumarin-4-acetic acid (HCID 5338490)

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Grundinformationen

CAS: 21392-45-0
Standard-SMILES: O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Summenformel: C11H8O5
Durchschnittliche Molmasse: 220,18 g/mol
Monoisotopische Masse: 220,03717335

Überblick

pH-indicator dye; structure in first source

Namen und Bezeichner

Bevorzugter Name: 7-Hydroxycoumarin-4-acetic acid
IUPAC: 2-(7-hydroxy-2-oxochromen-4-yl)acetic acid
Englischer Name: 7-Hydroxycoumarin-4-acetic acid
Summenformel: C11H8O5
Molmasse: 220.18

Namen und Synonyme

7-Hydroxycoumarin-4-acetic acid6950-82-97-Hca cpdRefChem:546583626-152-32-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid2-(7-hydroxy-2-oxochromen-4-yl)acetic acidMFCD000375632H-1-Benzopyran-4-acetic acid, 7-hydroxy-2-oxo-7-Hydroxy-4-coumarinylacetic acidUmbelliferone-4-acetic acid7-Hydroxy-2-oxo-2H-1-benzopyran-4-acetic acid

Weitere Namen anzeigen

NSC 642907one-4-acetic acidB-UMBELLIFERONE ACETIC ACID4-(CARBOXYMETHYL)UMBELLIFERONE7-HYDROXYCOUMARINYL-4-ACETIC ACID4- Acotic acid -7- hydroxy coumarin

NSC642907CHEMBL12253DTXSID50943938NSC 65625NSC-6429077-Hydroxycoumarinyl-4-acetic acid, 97%EN300-186397(7-Hydroxy-2-oxo-2H-1-benzopyran-4-yl)acetic acid

Datenbank-Bezeichner

CAS: 21392-45-0、6950-82-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 83,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 346

Physikochemische Eigenschaften

Schmelzpunkt: 212 °C · 212 °C (dec.) (lit.)
Siedepunkt: 523.5 · 523.5±50.0 °C(Predicted)
Dichte: 1.511 · 1.511±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMF: soluble
Aggregatzustand: Crystalline Powder
pka: 4.24 · 4.24±0.10(Predicted)
Farbe: Off-white to pale yellow
BRN: 204777 · 204777
InChI: InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC(O)=CC=C2C(CC(O)=O)=C1
CAS Datenbank: 6950 · 6950-82-9(CAS DataBase Reference)

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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.