8-Chloro-3,4-dihydro-2H-naphthalen-1-one - ≥97% , CAS No.68449-32-1

CAS: 68449-32-1 Cat. No.: C344845 Molecular Weight: 180.64 EC Number: 676-125-5

GRADE & PURITY ≥97%

Synonyms

SY064265 | VUPGQWJGLPAGMZ-UHFFFAOYSA-N | 1(2H)-NAPHTHALENONE, 8-CHLORO-3,4-DIHYDRO- | MFCD06796577 | DTXSID70463668 | 8-chloro-1-tetralone | 8-chloro-3,4-dihydro-2H-naphthalen-1-one | A9114 | 8-CHLORO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE | 8-chloro-3,4-dihy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY064265 | VUPGQWJGLPAGMZ-UHFFFAOYSA-N | 1(2H)-NAPHTHALENONE, 8-CHLORO-3, 4-DIHYDRO- | MFCD06796577 | DTXSID70463668 | 8-chloro-1-tetralone | 8-chloro-3, 4-dihydro-2H-naphthalen-1-one | A9114 | 8-CHLORO-1, 2, 3, 4-TETRAHYDRONAPHTHALEN-1-ONE | 8-chloro-3, 4-dihy

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=O)C1)C(=CC=C2)Cl
• IUPAC Name: 8-chloro-3,4-dihydro-2H-naphthalen-1-one
• InChIKey: VUPGQWJGLPAGMZ-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClO/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5H,2,4,6H2
• Isomeric SMILES: C1CC2=C(C(=O)C1)C(=CC=C2)Cl
• Molecular Weight: 180.64
• Reaxy-Rn: 9620977
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9620977&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl alkyl ketones Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aryl alkyl ketone - Aryl ketone - Aryl halide - Aryl chloride - Vinylogous halide - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 180.630 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 180.034 Da
• Monoisotopic Mass: 180.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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