Benzo[b]naphtho[1,2-d]thiophene - ≥98% , CAS No.205-43-6

CAS: 205-43-6 Cat. No.: B152947 Molecular Weight: 234.32

GRADE & PURITY ≥98%

Synonyms

AKOS027382113 | 3,4-Benzo-9-thiafluorene | J-519695 | Naphtho[2,1-b]thianaphthene | DTXSID4075370 | F16260 | BENZO (b) NAPHTHO (1,2-d) THIOPHENE (purity) | SY055845 | Benzo(b)naphtho(1,2-d)thiophene | XZUMOEVHCZXMTR-UHFFFAOYSA-N | A855048 | 5-17-02-00434

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS027382113 | 3, 4-Benzo-9-thiafluorene | J-519695 | Naphtho[2, 1-b]thianaphthene | DTXSID4075370 | F16260 | BENZO (b) NAPHTHO (1, 2-d) THIOPHENE (purity) | SY055845 | Benzo(b)naphtho(1, 2-d)thiophene | XZUMOEVHCZXMTR-UHFFFAOYSA-N | A855048 | 5-17-02-00434

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751793
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751793
• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4S3
• IUPAC Name: naphtho[2,1-b][1]benzothiole
• InChIKey: XZUMOEVHCZXMTR-UHFFFAOYSA-N
• INCHI: 1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4S3
• RTECS: DI2340000
• Molecular Weight: 234.32
• Reaxy-Rn: 9635
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthothiophenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiophenes
• Alternative Parents: Dibenzothiophenes 1-benzothiophenes Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiophene - Dibenzothiophene - 1-benzothiophene - Benzothiophene - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiophenes. These are compounds containing a naphthalene (or a derivative) fused to thiophene.
• 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

• Solubility: Slightly soluble (2.8E-5 g/L) (25 ºC)
• Sensitivity: Heat Sensitive
• Boil Point(°C): 220°C/0.2mmHg(lit.)
• Melt Point(°C): 185 ºC
• Molecular Weight: 234.300 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 234.05 Da
• Monoisotopic Mass: 234.05 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 287.000
• 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