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

CAS: 99-34-3 Cat. No.: D103658 분자식: C₇H₄N₂O₆ 분자량: 212.12 Beilstein Registry Number: 1914286 EC 번호: 695-040-4

GRADE & PURITY 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

Specifications

동의어

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

사양 및 순도

CP, ≥98%

보관 조건

Room temperature

배송

Normal

등급

CP

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488180430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180430
• 정식 스마일: 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)
• 이성체 SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• WGK 독일: 3
• RTECS: DG9140700
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 끓는점(°C): 300-303°C
• 녹는점(°C): 205-207°C
• 분자량: 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

참고 문헌

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