6,11-Dihydrodibenzo[b,e]thiepin-11-one - ≥98% , CAS No.1531-77-7

CAS: 1531-77-7 Cat. No.: D155640 Molecular Weight: 226.29 EC Number: 216-241-1

GRADE & PURITY ≥98%

Synonyms

6,11-Dihydrodibenzo[b,e]thiepin-11-one | AS-50240 | FT-0607224 | O11519 | DTXSID50165219 | EINECS 211-096-0 | EINECS 216-241-1 | EN300-6759325 | 1-Oxo-6,11-dihydrodibenzo[b,e]thiepin | SY037757 | .alpha.,.omega.-Heptanediol | 6,11-Dihydrodibenzo[b,e]thiep

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

product description：

6,11-Dihydrodibenzo[b,e]thiepin-11-one is an organic building block. Its density is 1.2151g/ml at 25°C.

application：

6,11-Dihydrodibenzo[b,e]thiepin-11-one may be used as a starting reagent in the synthesis of 6,11-dihydrodibenzo[b,e]thiepin-11-one 5,5-dioxide.

Specifications

Synonyms

6, 11-Dihydrodibenzo[b, e]thiepin-11-one | AS-50240 | FT-0607224 | O11519 | DTXSID50165219 | EINECS 211-096-0 | EINECS 216-241-1 | EN300-6759325 | 1-Oxo-6, 11-dihydrodibenzo[b, e]thiepin | SY037757 | .alpha., .omega.-Heptanediol | 6, 11-Dihydrodibenzo[b, e]thiep

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: 504754729
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754729
• Canonical Smiles: C1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1
• IUPAC Name: 6H-benzo[c][1]benzothiepin-11-one
• InChIKey: JGJDEWXZEIHBNW-UHFFFAOYSA-N
• INCHI: 1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1
• WGK Germany: 3
• Molecular Weight: 226.29
• Reaxy-Rn: 782673
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=782673&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: Aryl ketones Alkylarylthioethers Vinylogous thioesters Benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiepin - Aryl thioether - Aryl ketone - Alkylarylthioether - Vinylogous thioester - Benzenoid - Ketone - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Solubility: soluble in Toluene
• Boil Point(°C): 180°C/1mmHg(lit.)
• Melt Point(°C): 87 °C
• Molecular Weight: 226.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 226.045 Da
• Monoisotopic Mass: 226.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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