3,5-Dinitrobenzoesure
3,5-Dinitrobenzoic acid
Grundinformationen
- CAS
99-34-3- Standard-SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
VYWYYJYRVSBHJQ-UHFFFAOYSA-N- Summenformel
- C7H4N2O6
- Durchschnittliche Molmasse
- 212,12 g/mol
- Monoisotopische Masse
- 212,00693585
Überblick
3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a member of benzoic acids and a C-nitro compound.
Namen und Bezeichner
- Bevorzugter Name
- 3,5-Dinitrobenzoic acid
- IUPAC
- 3,5-dinitrobenzoic acid
- Lokaler Name
- 3,5-Dinitrobenzoesure
- Englischer Name
- 3,5-Dinitrobenzoic acid
- Summenformel
- C7H4N2O6
- Molmasse
- 212.12
Namen und Synonyme
3,5-DINITROBENZOIC ACID99-34-3Benzoic acid, 3,5-dinitro-DNBADinitrobenzoic acid3-Carboxy-1,5-dinitrobenzene4V3F9Q018PNSC-8732DTXSID7059195CHEBI:73914RefChem:916264-carboxy-2,6-dinitrophenyl
Weitere Namen anzeigen
3,5-DINITROBENZOATEDNBA)3,5-Dinitrobenz3,5-Dinitrobenzoic acid Solution, 100ppm3.5-Dinitr3,5-dinitrobenzoicRARECHEM AL BO 0231TIMTEC-BB SBB0078403,5-DNBAfreeofsulfur
DTXCID5049104202-751-1695-040-4MFCD000072533,5-Dinitro-benzoic acid3,5-DNBA3,5-dinitrobenzenecarboxylic acid3,5-Dinitrobenzoic acid, 99%
Datenbank-Bezeichner
- CAS
99-34-3- PubChem CID
- 7433
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 129 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 271
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesCrystal structure
LogP1.75
Vapor Pressure0.00000141 [mmHg]
Physical DescriptionSolid; [Merck Index] Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Negative
0.79
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 204 · 204-206 °C (lit.)
- Siedepunkt
- 351.93 °C · 351.93°C (rough estimate)
- Dichte
- 1.683 · 1.683
- Brechungsindex
- 1.53 · 1.5300 (estimate)
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 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 3,5-dinitro-
Status: Active Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5821
3,5-Dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (99.1%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN1325
- hs_code
- 29163900
- RTECS-Nr.
- DG9140700
- risk_code
- 22-36/37/38-68-11
- hazard_code
- Xn,F
Chemie und Industrie
Verwendung und Herstellung
UsesUsed to identify alcohols and alkyl halides and in chromatographic determination of essential oil constituents; [Merck Index] Used as an intermediate; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationBenzoic acid, 3,5-dinitro-: ACTIVE
Anwendungen
Verwenden3,5-Dinitrobenzoic acid, is used as a reagent used in the derivatization of resins and the determination of ampicillin.
Darstellung
synthetische3,5-Dinitrobenzoic acid is synthesized by nitration of benzoic acid. Sulfuric acid was added to the dry reaction pot, and benzoic acid was added under stirring. Heat to 60°C, add fuming nitric acid dropwise, and complete the dropwise addition below 85°C. React at 80-85°C for 1 h, 100°C for 0.5-1h, and then heat up to 135°C for 2h. Leave overnight. The reaction solution was put into ice water to separate out crystals, filtered, washed with water and then washed with 50% ethanol to obtain 3,5-dinitrobenzoic acid. Yield 70%.
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