4-Methyl-2-nitrobenzoic acid

HCID 255027CAS 27329-27-7

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey: KZLLSSGOPIGKDO-UHFFFAOYSA-N
Summenformel: C8H7NO4
Durchschnittliche Molmasse: 181,15 g/mol
Monoisotopische Masse: 181,0375077

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-2-nitrobenzoic acid
IUPAC: 4-methyl-2-nitrobenzoic acid
Englischer Name: 4-METHYL-2-NITROBENZOIC ACID
Summenformel: C8H7NO4
Molmasse: 181.15

Namen und Synonyme

4-Methyl-2-nitrobenzoic acidDTXSID20292061RefChem:1071089DTXCID5024320327329-27-7MFCD00033899Benzoic acid, 4-methyl-2-nitro-4-Methyl-2-nitro-benzoic acid4-Methyl-2-nitrobenzoicacidNSC80180NCIOpen2_000870SCHEMBL406111

Weitere Namen anzeigen

NSC 801802-Nitro-p-toluic acid4-Methyl-2-nitrobenzoic acid 97%4-METHYL-2-NITROBENZOIC ACID 974-METHYL-2-NITROBENZOIC ACID 97 ISO 9001：2015 REACH

CL4137NSC-801804-Methyl-2-nitrobenzoic acid, 97%AKOS015889589AKOS016008510CS-W008031DS-3929AC-28539

Datenbank-Bezeichner

CAS: 27329-27-7
PubChem CID: 255027
DTXSID: DTXSID20292061
EC Number: 627-464-2
Nikkaji: J1.612.003K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 223

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-164 °C (lit.)
Siedepunkt: 367.6 · 367.6±30.0 °C(Predicted)
Dichte: 1.392 · 1.392±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 2.36 · 2.36±0.25(Predicted)
Farbe: Brown
InChI: 1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: KZLLSSGOPIGKDO-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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.