Indole - CP, ≥98% , CAS No.120-72-9

CAS: 120-72-9 Cat. No.: I104725 Formule: C₈H₇N Poids moléculaire: 117.15 Beilstein Registry Number: 107693 Numéro CE: 204-420-7

GRADE & PURITY CP, ≥98%

Synonyms

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Indole (white flake) | Indole, puriss., >=98.5% (GC) | I-0800 | SCHEMBL698 | SR-01000944736 | AMY3411 | BBL011739 | CCRIS 4421 | DB04532 | Tox21_302937 | BIDD:GT0304 | HSDB 599 | Indole 100 microg/mL in Acetonitrile | 1H-Benzo[b]pyrrole | INDOLE BENZO-P

Spécifications et pureté

CP, ≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

CP

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508812935
• Sourires canoniques: C1=CC=C2C(=C1)C=CN2
• IUPAC Name: 1H-indole
• InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
• Isomères SMILES: C1=CC=C2C(=C1)C=CN2
• WGK Allemagne: 1
• RTECS: NL2450000
• Numéro ONU: 2811
• Groupe d'emballage: III
• Poids moléculaire: 117.15
• Beilstein: 107693
• Reaxy-Rn: 107693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: an indole

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.
• Indice de réfraction: 1.609
• Point d'éclair (°F): 249°F
• Point d'éclair (°C): 121°C
• Point d'ébullition (°C): 254°C
• Point de fusion (°C): 52.5°C
• Poids moléculaire: 117.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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