2-Chloro-3-nitrotoluene - ≥98% , CAS No.3970-40-9

CAS: 3970-40-9 Cat. No.: C123631 Summenformel: C₇H₆ClNO₂ Molekulargewicht: 171.58 EG-Nummer: 223-591-9

GRADE & PURITY ≥98%

Synonyms

2-Chloro-3-methylnitrobenzene | PS-5584 | 2-Chloro-3-Nitro Toluene | NSC 87550 | AJ-797/43492847 | A6630 | DTXSID90192786 | (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid hydrochloride | 2-Chloro-1-methyl-3-nitro-benzene;2-Chlo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-Chloro-3-methylnitrobenzene | PS-5584 | 2-Chloro-3-Nitro Toluene | NSC 87550 | AJ-797/43492847 | A6630 | DTXSID90192786 | (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid hydrochloride | 2-Chloro-1-methyl-3-nitro-benzene;2-Chlo

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488185428

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185428

Kanonisches Lächeln

CC1=C(C(=CC=C1)[N+](=O)[O-])Cl

IUPAC Name

2-chloro-1-methyl-3-nitrobenzene

InChIKey

XTSGZXRUCAWXKY-UHFFFAOYSA-N

INCHI

1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3

Isomere SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])Cl

WGK Deutschland

3

Molekulargewicht

171.58

Reaxy-Rn

511057

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511057&ln=

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: Nitrotoluenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.557
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113°C
• Siedepunkt (°C): 147°C
• Schmelzpunkt (°C): 21°C
• Molekulargewicht: 171.580 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 171.009 Da
• Monoisotopic Mass: 171.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3970-40-9, the molecular formula is C7H6ClNO2, and the molecular weight is 171.58 g/mol. InChIKey XTSGZXRUCAWXKY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.