3-Nitrobenzamide - ≥98%(GC) , CAS No.645-09-0

Name: 3-Nitrobenzamide - ≥98%(GC) , CAS No.645-09-0
SKU: N159415
Availability: InStock

CAS: 645-09-0 Cat. No.: N159415 Summenformel: C₇H₆N₂O₃ Molekulargewicht: 166.14 Beilstein Registry Number: 9381 EG-Nummer: 211-431-0

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GRADE & PURITY ≥98%(GC)

Synonyms

SY076647 | NITROBENZAMIDE, M- | AE-562/40173655 | AKOS000283200 | EN300-49218 | AC-10271 | 3-nitrophenylcarboxamide | MLS002415746 | NCGC00091263-01 | UNII-KMU7X7KT5T | AS-19826 | NSC37327 | NSC-37327 | J-512967 | NCGC00091263-02 | NSC 37327 | Tox21_20009

Storage

Room temperature

Shipped In

Normal

Specifications Namen und Kennungen Documentation Advanced Data Taxonomic Classification 3D-Struktur Zugehörige Ziele (menschlich) Zugehörige Ziele (nicht menschlich) Wirkungsmechanismen Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm) Chemische und physikalische Eigenschaften Citations of This Product Referenzen Lösungsrechner Bewertungen

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Why this grade

≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyme

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid	488181704
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488181704
Kanonisches Lächeln	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
IUPAC Name	3-nitrobenzamide
InChIKey	KWAYEPXDGHYGRW-UHFFFAOYSA-N
INCHI	1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
Isomere SMILES	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
WGK Deutschland	3
RTECS	CV5601250
Molekulargewicht	166.14
Beilstein	9381
Reaxy-Rn	777185
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777185&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Klasse Benzene and substituted derivatives
    - Subclass Nitrobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Klasse	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Benzamides Nitroaromatic compounds Benzoyl derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Beschreibung	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors	Not available
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

3D-Struktur

Zugehörige Ziele (menschlich)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

A498 (42825 Activities)

Lot Number	Certificate Type	Datum	Artikel
D2020144	Certificate of Analysis	Feb 23, 2024	N159415
L2312060	Certificate of Analysis	Dec 14, 2023	N159415
D2323790	Certificate of Analysis	May 05, 2023	N159415

Schmelzpunkt (°C)	143-146°C
Molekulargewicht	166.130 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	166.038 Da
Monoisotopic Mass	166.038 Da
Topological Polar Surface Area	88.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	199.000
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

3-Nitrobenzamide - ≥98%(GC) , CAS No.645-09-0

Why this grade

Storage & shipping

Quality documents

Literature proof

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

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📚 Citations by Application

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