3-Iodotoluene - ≥99% , CAS No.625-95-6

CAS: 625-95-6 Cat. No.: I102000 分子式: C₇H₇I 分子量: 218.03 Beilstein Registry Number: 1903634 EC番号: 210-918-5

GRADE & PURITY ≥99%

Synonyms

4-05-00-00839 (Beilstein Handbook Reference) | Q27254738 | BRN 1903634 | DTXSID5060809 | InChI=1/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H | I0216 | MFCD00001050 | 3-methyliodobenzene | M-IODOTOLUENE | Benzene, 1-iodo-3-methyl- | J-512710 | EINECS 210-918-5 | SCH

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

4-05-00-00839 (Beilstein Handbook Reference) | Q27254738 | BRN 1903634 | DTXSID5060809 | InChI=1/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H | I0216 | MFCD00001050 | 3-methyliodobenzene | M-IODOTOLUENE | Benzene, 1-iodo-3-methyl- | J-512710 | EINECS 210-918-5 | SCH

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488181598
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181598
• カノニカル・スマイル: CC1=CC(=CC=C1)I
• IUPAC Name: 1-iodo-3-methylbenzene
• InChIKey: VLCPISYURGTGLP-UHFFFAOYSA-N
• INCHI: 1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• 異性体SMILES: CC1=CC(=CC=C1)I
• WGKドイツ: 2
• RTECS: DA3440000
• 分子量: 218.03
• Beilstein: 1903634
• Reaxy-Rn: 1903634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Toluenes Aryl iodides Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Iodobenzene - Aryl iodide - Aryl halide - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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

化学的性質と物理的性質

• 感度: Light sensitive.
• 屈折率: 1.604
• 引火点（°F）: 181.4 °F
• 引火点（°C）: 82°C
• 沸点（°C）: 213°C
• 融点（°C）: -27°C
• 分子量: 218.030 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 217.959 Da
• Monoisotopic Mass: 217.959 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• 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

よくある質問

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.

How should this product be stored?

Store at room temperature.

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 625-95-6, the molecular formula is C7H7I, and the molecular weight is 218.03 g/mol. InChIKey VLCPISYURGTGLP-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.