Grundinformationen
- CAS
1975-51-5- Standard-SMILES
Cc1cc([N+](=O)[O-])ccc1C(=O)O- InChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-N- Summenformel
- C8H7NO4
- Durchschnittliche Molmasse
- 181,15 g/mol
- Monoisotopische Masse
- 181,0375077
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitro-o-toluic acid
- IUPAC
- 2-methyl-4-nitrobenzoic acid
- Lokaler Name
- 4-Nitro-o-toluylsure
- Englischer Name
- 2-Methyl-4-nitrobenzoic acid
- Summenformel
- C8H7NO4
- Molmasse
- 181.15
Namen und Synonyme
2-Methyl-4-nitrobenzoic acid1975-51-54-Nitro-o-toluic acidBenzoic acid, 2-methyl-4-nitro-4-Nitro-2-methylbenzoic acidEINECS 217-828-5N5G57JE9C2NSC 227948NSC-227948DTXSID90173434RefChem:100034DTXCID9095925
Weitere Namen anzeigen
4-Nitro-2-methylbenzoicacid2-Methyl-4-nitrobenzTovaptan impurity 25Tolvaptan Impurity 31Lenalidomide Impurity 41Tolvaptan Intermediate 14-Nito-2-methyl-benzoic-acidE4-Nitro-2-methyl benzoic acid
217-828-52-Methyl-4-nitro-benzoic acid2-Methyl-4-nitrobenzoicacidMFCD00210697UNII-N5G57JE9C2SCHEMBL336642-Methyl-4-nitrobenzic acidPS-5539
Datenbank-Bezeichner
- CAS
1975-51-5- PubChem CID
- 74790
- DTXSID
DTXSID90173434- UNII
- N5G57JE9C2
- EC Number
- 217-828-5
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 83,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 223
Physikochemische Eigenschaften
- Schmelzpunkt
- 150 · 150-154 °C (lit.)
- Siedepunkt
- 153 °C · 153 °C
- Dichte
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 1 · pK1:1.86 (25°C)
- Farbe
- Pale Yellow to Yellow
- InChI
- InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- XXXOBNJIIZQSPT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (86%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (86%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29163100
- risk_code
- 22-43
- hazard_code
- Xn
- safety_code
- 37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
Chemie und Industrie
Anwendungen
Verwenden2-Methyl-4-nitrobenzoic acid is used as a reagent to synthesize amino-1H-pyrazole amide derivatives, compounds that act as Raf kinase inhibitors in melanoma cells. 2-Methyl-4-nitrobenzoic acid is also used as a reagent to synthesize fluorogenic substrates, compounds that can be used for activity imaging within living cells.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
寿光市兴海化工有限公司15666881566 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
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