3-Methyl-5-nitrobenzoic acid - ≥98% , CAS No.113882-33-0

CAS: 113882-33-0 Cat. No.: M302234 Formula: C₈H₇NO₄ Peso molecolare: 181.15 Numero EC: 963-713-4

QUALITÀ & PUREZZA ≥98%

Synonyms

GS-4027 | 3-Methyl-5-nitrobenzoicacid | Benzoic acid, 3-methyl-5-nitro- | EN300-55919 | SCHEMBL265084 | SY016014 | XAPRFOJQNGFJSZ-UHFFFAOYSA-N | CL8094 | AB03662 | BCP24527 | AKOS009487312 | Z424800694 | MFCD00129754 | 3-methyl-5-nitrobenzoic acid | A8943

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifiche

Sinonimi

GS-4027 | 3-Methyl-5-nitrobenzoicacid | Benzoic acid, 3-methyl-5-nitro- | EN300-55919 | SCHEMBL265084 | SY016014 | XAPRFOJQNGFJSZ-UHFFFAOYSA-N | CL8094 | AB03662 | BCP24527 | AKOS009487312 | Z424800694 | MFCD00129754 | 3-methyl-5-nitrobenzoic acid | A8943

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

3-methyl-5-nitrobenzoic acid

InChIKey

XAPRFOJQNGFJSZ-UHFFFAOYSA-N

INCHI

1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)

Isomeri SMILES

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

Peso molecolare

181.15

Reaxy-Rn

2449599

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2449599&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrotoluenes Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 174°C
• Peso molecolare: 181.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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

Domande frequenti

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 should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 113882-33-0, the molecular formula is C8H7NO4, and the molecular weight is 181.15 g/mol. InChIKey XAPRFOJQNGFJSZ-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.