m-Nitrotoluene - GR, ≥99% , CAS No.99-08-1

CAS: 99-08-1 Cat. No.: N105608 Fórmula: C₇H₇NO₂ Peso molecular: 137.14 Beilstein Registry Number: 1906910 Número CE: 202-728-6

GRAU & PUREZA GR, ≥99%

Synonyms

3-Nitrotoluene|1-Methyl-3-nitrobenzene|m-Nitrotoluene|99-08-1|3-Nitrotoluol|Benzene, 1-methyl-3-nitro-|m-Methylnitrobenzene|Toluene, m-nitro-|3-Methylnitrobenzene|Nitrotoluene, m-|3-Nitrotoluene, 99%|3-Methyl-1-nitrobenzene|1-methyl-3-nitro-benzene|CHEMBL

Storage

Room temperature

Shipped In

FedEx DG Service

Especificações

Sinónimos

3-Nitrotoluene | 1-Methyl-3-nitrobenzene | m-Nitrotoluene | 99-08-1 | 3-Nitrotoluol | Benzene, 1-methyl-3-nitro- | m-Methylnitrobenzene | Toluene, m-nitro- | 3-Methylnitrobenzene | Nitrotoluene, m- | 3-Nitrotoluene, 99% | 3-Methyl-1-nitrobenzene | 1-methyl-3-nitro-benzene | CHEMBL

Especificações e pureza

GR, ≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Grau

GR

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

488180423

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180423

Sorrisos canónicos

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

IUPAC Name

1-methyl-3-nitrobenzene

InChIKey

QZYHIOPPLUPUJF-UHFFFAOYSA-N

INCHI

1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

SMILES isoméricas

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

WGK Alemanha

2

RTECS

XT2975000

Número UN

1664

Grupo de embalagem

II

Peso molecular

137.14

Beilstein

1906910

Reaxy-Rn

1906910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906910&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: 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: a small molecule

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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de congelamento (°C): 16 °C
• Índice de refração: 1.54
• Ponto de inflamação (°F): 208 °F
• Ponto de inflamação (°C): 98 °C
• Ponto de ebulição (°C): 232°C
• Ponto de fusão (°C): 16 °C
• Peso molecular: 137.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does GR mean?

GR is a defined analytical purity tier suitable for general analytical and reagent applications. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. GR is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 99-08-1, the molecular formula is C7H7NO2 , and the molecular weight is 137.14 g/mol. InChIKey QZYHIOPPLUPUJF-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.