3,5-Dinitro-o-toluylsure

2-Methyl-3,5-dinitrobenzoic acid

HCID 98824CAS 28169-46-2

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Grundinformationen

Standard-SMILES: Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N
Summenformel: C8H6N2O6
Durchschnittliche Molmasse: 226,14 g/mol
Monoisotopische Masse: 226,02258592

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-3,5-dinitrobenzoic acid
IUPAC: 2-methyl-3,5-dinitrobenzoic acid
Lokaler Name: 3,5-Dinitro-o-toluylsure
Englischer Name: 3,5-Dinitro-2-methylbenzoic acid
Summenformel: C8H6N2O6
Molmasse: 226.14

Namen und Synonyme

2-Methyl-3,5-dinitrobenzoic acid3,5-Dinitro-2-methylbenzoic acid3,5-Dinitro-o-toluic acidBenzoic acid, 2-methyl-3,5-dinitro-UNII-025937BG8PEINECS 248-880-7025937BG8PNSC 168527NSC-168527DTXSID3067360RefChem:88057DTXCID6037772

Weitere Namen anzeigen

AKOS BB-94783,5-Dinitro-o<Dinitolmide Impurity 43,5-DINITRO-2-TOLUIC ACID3,5-Dinitro-2-methylbenzoic3,5-DINITRO-O-TOLUIC ACID 99%3,5-Dinitro-2-methylbenzoicaci2-methyl-3,5-dinitro-benzoicaci

248-880-7CDVNZMKTJIBBBV-UHFFFAOYSA-N28169-46-23,5-Dinitrotoluic acid3,5-Dinitro-2-methyl-benzoic AcidMFCD00007161o-Toluic acid, 3,5-dinitro-Dinitolmide Impurity B

Datenbank-Bezeichner

CAS: 28169-46-2
PubChem CID: 98824
DTXSID: DTXSID3067360
UNII: 025937BG8P
EC Number: 248-880-7
Nikkaji: J26.939E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 129 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 319

Physikochemische Eigenschaften

Schmelzpunkt: 205 · 205-207 °C(lit.)
Siedepunkt: 367.74 °C · 367.74°C (rough estimate)
Dichte: 1.6136 · 1.6136 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1 · pK1:2.97 (25°C)
Wasserlöslichkeit: Soluble in water.
BRN: 2622906 · 2622906
Henry's Law Constant: 3.7 · 3.7×106 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C
CAS Datenbank: 28169 · 28169-46-2(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2-methyl-3,5-dinitro- (28169-46-2)

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 (100%): 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 41 reports by companies from 4 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.