1,5-Dihydroxy-1,2,3,4-tetrahydronaphthalene - ≥98% , CAS No.40771-26-4

CAS: 40771-26-4 Cat. No.: D170205 Molecular Weight: 164.20 EC Number: 255-070-7

GRADE & PURITY ≥98%

Synonyms

1,5-Dihydroxy-1,2,3,4-tetrahydronaphthalene | 1,5-Naphthalenediol, 1,2,3,4-tetrahydro- | NSC 96982 | ZWK9XA2NDX | 1,2,3,4-Tetrahydro-1,5-naphthalenediol # | MYIDTCFDQGAVFL-UHFFFAOYSA-N | AS-75706 | DTXSID501264315 | AKOS000121586 | 1,5-Dihydroxytetralin |

Storage

Room temperature

Shipped In

Normal

Overview

1,5-Dihydroxy-1,2,3,4-tetrahydronaphthalene is a complexing agent and forms complexes with cephradine. It reacts with 4- or 3-nitrobenzoyl chloride to yield 4-DABTN and 3-DABTN

Application：

1,5-Dihydroxy-1,2,3,4-tetrahydronaphthalene was used in the synthesis of 1,5-bis(4-aminobenzoate)-1,2,3,4-tetrahydronapthalene(4-DABTN) and 1,5-bis(3-aminobenzoate)-1,2,3,4-tetrahydronapthalene (5-DABTN)

Specifications

Synonyms

1, 5-Dihydroxy-1, 2, 3, 4-tetrahydronaphthalene | 1, 5-Naphthalenediol, 1, 2, 3, 4-tetrahydro- | NSC 96982 | ZWK9XA2NDX | 1, 2, 3, 4-Tetrahydro-1, 5-naphthalenediol # | MYIDTCFDQGAVFL-UHFFFAOYSA-N | AS-75706 | DTXSID501264315 | AKOS000121586 | 1, 5-Dihydroxytetralin |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(C2=C(C1)C(=CC=C2)O)O
• IUPAC Name: 1,2,3,4-tetrahydronaphthalene-1,5-diol
• InChIKey: MYIDTCFDQGAVFL-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,10-12H,2,4,6H2
• Isomeric SMILES: C1CC(C2=C(C1)C(=CC=C2)O)O
• WGK Germany: 3
• Molecular Weight: 164.20
• Reaxy-Rn: 2207961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207961&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: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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

• Melt Point(°C): 132-134 °C
• Molecular Weight: 164.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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