Benzo[b]thiophene-2-carbonylchloride - ≥98% , CAS No.39827-11-7

CAS: 39827-11-7 Cat. No.: B133836 Molecular Weight: 196.65 Beilstein Registry Number: 125174 EC Number: 679-311-4

GRADE & PURITY ≥98%

Synonyms

2-benzo[b]thiophenecarbonyl chloride | BP-10051 | 2-benzothiophenecarbonyl chloride | B4637 | Benzo(b)thiophene-2-carbonyl chloride | SCHEMBL103529 | Benzo[b]thiophene-2-carbonyl chloride, AldrichCPR | benzothiophene-2-carboxylic acid chloride | benzo[b]t

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-benzo[b]thiophenecarbonyl chloride | BP-10051 | 2-benzothiophenecarbonyl chloride | B4637 | Benzo(b)thiophene-2-carbonyl chloride | SCHEMBL103529 | Benzo[b]thiophene-2-carbonyl chloride, AldrichCPR | benzothiophene-2-carboxylic acid chloride | benzo[b]t

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188138
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188138
• Canonical Smiles: C1=CC=C2C(=C1)C=C(S2)C(=O)Cl
• IUPAC Name: 1-benzothiophene-2-carbonyl chloride
• InChIKey: DNGLRCHMGDDHNC-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(S2)C(=O)Cl
• Molecular Weight: 196.65
• Beilstein: 125174
• Reaxy-Rn: 125174
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125174&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Thiophene - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Boil Point(°C): 176 °C/17 mmHg
• Melt Point(°C): 84 °C
• Molecular Weight: 196.650 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.975 Da
• Monoisotopic Mass: 195.975 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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