3，5-Dinitrobenzoic acid - CP, ≥98% , CAS No.99-34-3

CAS: 99-34-3 Cat. No.: D103658 分子式: C₇H₄N₂O₆ 分子量: 212.12 Beilstein Registry Number: 1914286 EC番号: 695-040-4

グレード＆純度 CP, ≥98%

Synonyms

BBL019137 | F9995-1665 | CHEBI:73914 | 4V3F9Q018P | InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11 | 3,5 dinitrobenzoic acid | UNII-4V3F9Q018P | STK317801 | 3-Carboxy-1,5-dinitrobenzene | AB00864 | AM20060766 | DTXSID7059195 | CCRI

Storage

Room temperature

Shipped In

Normal

仕様

同義語

BBL019137 | F9995-1665 | CHEBI:73914 | 4V3F9Q018P | InChI=1/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11 | 3,5 dinitrobenzoic acid | UNII-4V3F9Q018P | STK317801 | 3-Carboxy-1,5-dinitrobenzene | AB00864 | AM20060766 | DTXSID7059195 | CCRI

仕様と純度

CP, ≥98%

保管条件

Room temperature

入荷

Normal

等級

CP

純度

≥98%

名前と識別子

パブケム・シド

488180430

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488180430

カノニカル・スマイル

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

IUPAC Name

3,5-dinitrobenzoic acid

InChIKey

VYWYYJYRVSBHJQ-UHFFFAOYSA-N

INCHI

1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

異性体SMILES

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

WGKドイツ

3

RTECS

DG9140700

分子量

212.12

Beilstein

1914286

Reaxy-Rn

1914286

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914286&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: C-nitro compound - benzoic acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive.
• 沸点（°C）: 300-303°C
• 融点（°C）: 205-207°C
• 分子量: 212.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.007 Da
• Monoisotopic Mass: 212.007 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.