ChemicalBook CAS DataBase List 99-34-3

99-34-3

Name	3,5-Dinitrobenzoic acid
CAS	99-34-3
EINECS(EC#)	202-751-1
Molecular Formula	C7H4N2O6
MDL Number	MFCD00007253
Molecular Weight	212.12
MOL File	99-34-3.mol

Synonyms

3,5-DINITROBENZOIC ACID 3-CARBOXY-1,5-DINITROBENZENE DINITROBENZOIC-3,5 ACID DINITROBENZOIC ACID,3,5- RARECHEM AL BO 0231 TIMTEC-BB SBB007840 3,5-dinitrobenzoic 3,5-dinitro-benzoicaci Dinitrobenzoic acid 3,5-DINITROBENZOIC ACID*PHOTOGRAPHIC GRA DE 3-5-DINITROBENZOIC ACID CRYSTALLINE 3,5-DINITROBENZOIC ACID OEKANAL, 250 MG 3,5-DinitrobenzoicAcidGr 3,5-DNBAfreeofsulfur Benzoic acid, 3,5-dinitro- 3,5-DINITROBENZOICACID,REAGENT DINITROBENZOIC ACID,3,5-(RG) 3,5-DINITROBENZOICAICD 3,5-DINITROBENZOATE 3,5-DINITROBENZOIC ACID 99+%

Chemical Properties

Appearance	white or off-white solid
Melting point	204-206 °C (lit.)
Boiling point	351.93°C (rough estimate)
density	1.683
refractive index	1.5300 (estimate)
storage temp.	Sealed in dry,Room Temperature
solubility	ethanol: soluble0.5g/10 mL, clear, yellow to very deep greenish-yellow
form	Solid
pka	pK1:2.85 (25°C)
color	Yellow crystalline
PH Range	2.7
Stability:	Stable. Contact with strong bases may lead to fire. Incompatible with strong bases, strong oxidizing agents.
Water Solubility	1350 mg/L (25 ºC)
Merck	14,3276
BRN	1914286
Henry's Law Constant	8.0×10⁴ mol/(m³Pa) at 25℃, Abraham and Jr. (2019)
InChI	1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey	VYWYYJYRVSBHJQ-UHFFFAOYSA-N
SMILES	OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
LogP	1.51 at 20℃
CAS DataBase Reference	99-34-3(CAS DataBase Reference)
NIST Chemistry Reference	Benzoic acid, 3,5-dinitro-(99-34-3)
EPA Substance Registry System	99-34-3(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H315-H319-H335-H413
Precautionary statements	P261-P264-P273-P301+P312-P302+P352-P305+P351+P338
Hazard Codes	Xn,F
Risk Statements	R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . R68:Possible risk of irreversible effects. R11:Highly Flammable. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S16:Keep away from sources of ignition-No smoking . less more
RIDADR	UN1325
WGK Germany	3
RTECS	DG9140700
TSCA	Yes
REACH Registrations	Active
HazardClass	4.1
PackingGroup	III
HS Code	29163900
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Oral Aquatic Chronic 4 Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Raw materials And Preparation Products

Hazard Information

Chemical Properties

white or off-white solid

Uses

3,5-Dinitrobenzoic acid, is used as a reagent used in the derivatization of resins and the determination of ampicillin.

Uses

3,5-nitrobenzoic acid is an important intermediate for organic synthesis, in the pharmaceutical industry for the synthesis sulfachrysoidine and for the detection of ampicillin.

Application

3,5-Dinitrobenzoic Acid is used in fluorometric analysis of creatinine (which is a determinant of kidney function). Also used as a reagent in the synthesis of several organic compounds including that of rhodanine derivatives that act as aldose reductase inhibitors.

Definition

ChEBI: 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.

Preparation

3,5-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%.

General Description

3,5-Dinitrobenzoic acid forms an adduct with 3,5-dimethylpyridine and the crystal structure of adduct has been studied at room temperature and 80K for both undeuterated and deuterated compounds. It forms 1:1 cocrystal with analgesic drug, ethenzamide and exists in two polymorphic forms.

Purification Methods

Crystallise the acid from distilled H2O or 50% EtOH (4mL/g). Dry it in a vacuum desiccator or at 70o over BaO under a vacuum for 6hours. [Beilstein 9 II 279, 9 III 1779, 9 IV 1242.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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