3-Methyl-1-benzofuran-2-carboxylic acid

HCID 600591CAS 24673-56-1

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Grundinformationen

Standard-SMILES: Cc1c(C(=O)O)oc2ccccc12
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
Summenformel: C10H8O3
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,04734411

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-1-benzofuran-2-carboxylic acid
IUPAC: 3-methyl-1-benzofuran-2-carboxylic acid
Englischer Name: 3-Methylbenzofuran-2-carboxylic acid
Summenformel: C10H8O3
Molmasse: 176.17

Namen und Synonyme

3-Methyl-1-benzofuran-2-carboxylic acidRefChem:503478674-127-03-Methylbenzofuran-2-carboxylic acid24673-56-12-Benzofurancarboxylic acid, 3-methyl-MFCD000605113-methyl-2-benzofurancarboxylic acid3-Methyl-benzofuran-2-carboxylic acid3-methylbenzo[b]furan-2-carboxylic acidJLMChemDiv3_001344

Weitere Namen anzeigen

AURORA 22060AKOS B013963AKOS BC-3053AKOS BBS-00007903ART-CHEM-BB B013963TIMTEC-BB SBB003779OTAVA-BB BB72165165543-Methylbenzofuran-8-carboxylicAcid

Cambridge id 5100668Oprea1_623648Oprea1_814806SCHEMBL442779SCHEMBL788815orb3029629SCHEMBL3483442SCHEMBL27570526

Datenbank-Bezeichner

CAS: 24673-56-1
PubChem CID: 600591
DTXSID: DTXSID80344939
ChEBI: CHEBI:194918
EC Number: 674-127-0
Nikkaji: J683.575I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 50,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 214

Physikochemische Eigenschaften

Schmelzpunkt: 194 · 194-197 °C (lit.)
Siedepunkt: 328.7 · 328.7±22.0 °C(Predicted)
Dichte: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder
pka: 2.87 · 2.87±0.30(Predicted)
Farbe: Beige
BRN: 132104 · 132104
InChI: InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey: YMZTUCZCQMQFMK-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C(C)=C1C(O)=O
CAS Datenbank: 24673 · 24673-56-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Methylbenzofuran-2-carboxylic Acid is a benzofuran based acid used in the preparation of matrix metalloproteinase (MMP) inhibitors for the treatment of osteoarthritis.