7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol - ≥95% , CAS No.1985607-83-7

CAS: 1985607-83-7 Cat. No.: D419447 Molecular Weight: 264.29

GRADE & PURITY ≥95%

Synonyms

7,8-difluoro-6,11-dihydro-Dibenzo[b,e]thiepin-11-ol | 7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol | 1985607-83-7 | AMY16546 | AC-31354 | AKOS037651023 | BCP30161 | 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol | MFCD31693069 | SCHEMBL20924

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

7, 8-difluoro-6, 11-dihydro-Dibenzo[b, e]thiepin-11-ol | 7, 8-Difluoro-6, 11-dihydrodibenzo[b, e]thiepin-11-ol | 1985607-83-7 | AMY16546 | AC-31354 | AKOS037651023 | BCP30161 | 7, 8-difluoro-6, 11-dihydrobenzo[c][1]benzothiepin-11-ol | MFCD31693069 | SCHEMBL20924

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2F)F)C(C3=CC=CC=C3S1)O
• IUPAC Name: 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
• InChIKey: OBEXFUFBCNVOKB-UHFFFAOYSA-N
• INCHI: 1S/C14H10F2OS/c15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h1-6,14,17H,7H2
• Isomeric SMILES: C1C2=C(C=CC(=C2F)F)C(C3=CC=CC=C3S1)O
• Molecular Weight: 264.29
• Reaxy-Rn: 30163465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30163465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiepins
• Subclass: Dibenzothiepins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiepins
• Alternative Parents: Thiepanes Alkylarylthioethers Benzenoids Thioenol ethers Secondary alcohols Vinyl fluorides Sulfenyl compounds Fluoroalkenes Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiepin - Aryl thioether - Alkylarylthioether - Thiepane - Benzenoid - Thioenolether - Secondary alcohol - Fluoroalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl fluoride - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
• 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

• Molecular Weight: 264.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 264.042 Da
• Monoisotopic Mass: 264.042 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1