2-Oxo-2H-benzopyran-3-carbonsäure

Coumarin-3-Carboxylic Acid

HCID 10752

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Grundinformationen

CAS: 531-81-7
Standard-SMILES: O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Summenformel: C10H6O4
Durchschnittliche Molmasse: 190,15 g/mol
Monoisotopische Masse: 190,02660867

Namen und Bezeichner

Bevorzugter Name: Coumarin-3-Carboxylic Acid
IUPAC: 2-oxochromene-3-carboxylic acid
Lokaler Name: 2-Oxo-2H-benzopyran-3-carbonsäure
Englischer Name: Coumarin-3-carboxylic acid
Summenformel: C10H6O4
Molmasse: 190.15

Namen und Synonyme

Coumarin-3-carboxylic acid531-81-72-Oxo-2H-chromene-3-carboxylic acid3-CarboxycoumarinG 1 (rodenticide)2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-V85UOV8788NSC-14797NSC-53239DTXSID70201183RefChem:128245DTXCID70123674

Weitere Namen anzeigen

AURORA 2057AKOS BC-1493g1(rodenticide)G I(rodenticide)RARECHEM AB KA K006OTAVA-BB BB0125160098Coumarin Carboxylic AcidCUMARIN-3-CARBOXYLIC ACID

208-518-02-Oxochromene-3-carboxylic acid2-Oxo-2H-1-benzopyran-3-carboxylic acidMFCD000068522-Oxobenzopyran-3-carboxylic acidCHEMBL83294NSC532392-Oxo-2H-chromene-3-carboxylicacid

Datenbank-Bezeichner

CAS: 531-81-7
PubChem CID: 10752
DTXSID: DTXSID70201183
ChEMBL: CHEMBL83294
ChEBI: CHEBI:192605
UNII: V85UOV8788
EC Number: 208-518-0
Nikkaji: J1.587C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 305

Physikochemische Eigenschaften

Schmelzpunkt: 189 · 189-192 °C (lit.)
Siedepunkt: 248.82 °C · 248.82°C (rough estimate)
Dichte: 1.2599 · 1.2599 (rough estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 13 g/l · 13g/l
Aggregatzustand: Crystalline Powder
pka: 1.84 · 1.84±0.20(Predicted)
Farbe: Light brown
Wasserlöslichkeit: 13 g/L · 13 g/L (37 ºC)
Merck: 14 · 14,2563
BRN: 154276 · 154276
InChI: 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
SMILES: OC(=O)C1=Cc2ccccc2OC1=O
CAS Datenbank: 531 · 531-81-7(CAS DataBase Reference)
NIST chemische Informationen: -3 · Benzopyran-3-carboxylic acid, 2h-1-, 2-oxo(531-81-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Regulatorische Informationen

Regulatory InformationCoumarin-3-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 8
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29322090
RTECS-Nr.: DJ2490000
risk_code: 25
hazard_code: T,Xi
safety_code: 36/37/39-45-28A
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral