3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

HCID 2723665CAS 51939-71-0

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Grundinformationen

Standard-SMILES: O=C(O)C1CCc2ccccc2O1
InChIKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N
Summenformel: C10H10O3
Durchschnittliche Molmasse: 178,18 g/mol

Namen und Bezeichner

Bevorzugter Name: 3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
IUPAC: 3,4-dihydro-2H-chromene-2-carboxylic acid
Englischer Name: Chromane-2-carboxylic acid
Summenformel: C10H10O3
Molmasse: 178.18

Namen und Synonyme

3,4-dihydro-2H-1-benzopyran-2-carboxylic acidRefChem:486116818-423-1Chromane-2-carboxylic acid51939-71-0Chroman-2-carboxylic acid3,4-dihydro-2H-chromene-2-carboxylic acidMFCD00044719Maybridge4_0001772-carboxychroman2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-Nebivolol Impurity 90

Weitere Namen anzeigen

IFLAB-BB F2108-01362-Chromancarboxylic AcidChromane-2-carboxylicaci2-Chromanecarboxylic acidChroman-2-carboxylic acid 95+%3,4-Dihydro-1-benzopyran-2-carboxylic acid

(2S)-Chroman-2-carboxylic Acid2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-; 2-Chromancarboxylic acid (6CI); 3,4-Dihydro-2H-1-benzopyran-2-carboxylic acid; (+/-)-2-Chromancarboxylic acid; 3,4-Dihydro-1-benzopyran-2-carboxylic acid; Chromane-2-carboxylic acidchromancarboxylic acidchroman carboxylic acid2-chroman-carboxylic acidF2108-0136SCHEMBL229558SCHEMBL1567147

Datenbank-Bezeichner

CAS: 51939-71-0、56305-04-5
PubChem CID: 2723665
DTXSID: DTXSID20369080
EC Number: 818-423-1
Nikkaji: J1.568.686C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Experimentelle und physikochemische Eigenschaften

LogP1.9

Physikochemische Eigenschaften

Schmelzpunkt: 99 °C · 99 °C
Siedepunkt: 356.1 · 356.1±31.0 °C(Predicted)
Dichte: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.09 · 3.09±0.20(Predicted)
Farbe: White
InChI: InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)OC2=CC=CC=C2CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.