5-Methyl-1-phenylpyrazole-4-carboxylic acid

HCID 145221

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Grundinformationen

CAS: 91138-00-0
Standard-SMILES: Cc1c(C(=O)O)cnn1-c1ccccc1
InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N
Summenformel: C11H10N2O2
Durchschnittliche Molmasse: 202,21 g/mol
Monoisotopische Masse: 202,07422757

Namen und Bezeichner

Bevorzugter Name: 5-Methyl-1-phenylpyrazole-4-carboxylic acid
IUPAC: 5-methyl-1-phenylpyrazole-4-carboxylic acid
Englischer Name: 5-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Summenformel: C11H10N2O2
Molmasse: 202.21

Namen und Synonyme

91138-00-05-Methyl-1-phenylpyrazole-4-carboxylic acidDTXSID00238422RefChem:103093DTXCID20160913USSMIQWDLWJQDQ-UHFFFAOYSA-N5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid3-Methyl-2-phenylpyrazole-4-carboxylic acid5-Methyl-1-Phenyl-Pyrazole-4-Carboxylic AcidMFCD000678316a-9-Difluoroprednisolone-17-CarboxylateCHEMBL5081820

Weitere Namen anzeigen

AKOS PAO-0331BUTTPARK 33\08-16CBI-BB ZERO/006129RARECHEM AL BE 1317TIMTEC-BB SBB005428SALOR-INT L317624-1EAAlitretinoin Impurity 103-METHYL-2-PHENYLPYRAZOLE-4-CARBOXYLIC &

SY0500671-phenyl-5-methylpyrazole-4-carboxylic acidT73062F2135-05295-Methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid;9FHAMY33192CDS1_000125

Datenbank-Bezeichner

CAS: 91138-00-0
PubChem CID: 145221
DTXSID: DTXSID00238422
ChEMBL: CHEMBL5081820
EC Number: 622-026-7
Nikkaji: J2.874.476E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 239

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-170 °C(lit.)
Siedepunkt: 382.9 · 382.9±22.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: Chloroform
Aggregatzustand: Solid
pka: 3.38 · 3.38±0.25(Predicted)
Farbe: Off-White
BRN: 162776 · 162776
InChI: 1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N
SMILES: Cc1c(cnn1-c2ccccc2)C(O)=O
CAS Datenbank: 91138 · 91138-00-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13%): 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 46 reports by companies from 5 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.