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

CAS: 99-08-1 Cat. No.: N105608 분자식: C₇H₇NO₂ 분자량: 137.14 Beilstein Registry Number: 1906910 EC 번호: 202-728-6

등급 & 순도 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

사양

동의어

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

사양 및 순도

GR, ≥99%

보관 조건

Room temperature

배송

FedEx DG Service

등급

GR

순수함

≥99%

이름과 식별자

Pubchem Sid

488180423

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

2

RTECS

XT2975000

UN 번호

1664

포장 그룹

II

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

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

관련 대상(인간)

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 동결점(°C): 16 °C
• 굴절률: 1.54
• 발화점(°F): 208 °F
• 발화점(°C): 98 °C
• 끓는점(°C): 232°C
• 녹는점(°C): 16 °C
• 분자량: 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

자주 묻는 질문

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.