4-Methoxybenzo[b]thiophene-2-carboxylic acid - ≥96% , CAS No.476199-14-1

CAS: 476199-14-1 Cat. No.: M193525 Molecular Weight: 208.23

GRADE & PURITY ≥96%

Synonyms

AKOS015999804 | F10218 | MFCD07371550 | Z1269138553 | DTXSID20627793 | EN300-805094 | DS-17931 | BCP21962 | 4-methoxy-1-benzothiophene-2-carboxylic acid | 4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID | 4-Methoxybenzo[b]thiophene-2-carboxylic acid | 4-Met

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

AKOS015999804 | F10218 | MFCD07371550 | Z1269138553 | DTXSID20627793 | EN300-805094 | DS-17931 | BCP21962 | 4-methoxy-1-benzothiophene-2-carboxylic acid | 4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID | 4-Methoxybenzo[b]thiophene-2-carboxylic acid | 4-Met

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=C2C=C(SC2=CC=C1)C(=O)O
• IUPAC Name: 4-methoxy-1-benzothiophene-2-carboxylic acid
• InChIKey: HTOLZPMMZRKTCP-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3S/c1-13-7-3-2-4-8-6(7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
• Isomeric SMILES: COC1=C2C=C(SC2=CC=C1)C(=O)O
• Molecular Weight: 208.23
• Reaxy-Rn: 1244683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1244683&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 Anisoles 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Heteroaromatic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Anisole - Phenol ether - Thiophene carboxylic acid - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiophene - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - 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: Light sensitive
• Molecular Weight: 208.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.019 Da
• Monoisotopic Mass: 208.019 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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