3,5-Dinitrobenzoesure

3,5-Dinitrobenzoic acid

HCID 7433CAS 99-34-3
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Grundinformationen

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
DTXSID7059195
ChEMBL
CHEMBL118713
ChEBI
CHEBI:73914
UNII
4V3F9Q018P
EC Number
202-751-1、695-040-4
Nikkaji
J401.383B、J62.022J

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

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 · 6 Einträge

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)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
0.5 g/10 · ethanol: soluble0.5g/10 mL, clear, yellow to very deep greenish-yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 3 Einträge

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

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 · 1 Eintrag

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%.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 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 C-nitro compound and a member of benzoic acids.

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