(S)-3,3'-Dibromo-1,1'-bi-2-naphthol - ≥96% , CAS No.119707-74-3

CAS: 119707-74-3 Cat. No.: D121054 Molecular Weight: 444.12 EC Number: 622-543-8

GRADE & PURITY ≥96%

Synonyms

(S)-3,3'-Dibromo-1,1'-bi-2-naphthol | 4-trifluoromethoxy benzenesulfonylchloride | (R)-(+)-3,3'-Dibromo-1,1'-bi-2-naphthol, 97% | (R)-3,3'-Dibromo-2,2'-dihydroxy-1,1'-binaphthyl | AMY21358 | FT-0642920 | SC11838 | (S)-(-)-3,3'-Dibromo-1,1'-bi-2-naphthol,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-3, 3'-Dibromo-1, 1'-bi-2-naphthol | 4-trifluoromethoxy benzenesulfonylchloride | (R)-(+)-3, 3'-Dibromo-1, 1'-bi-2-naphthol, 97% | (R)-3, 3'-Dibromo-2, 2'-dihydroxy-1, 1'-binaphthyl | AMY21358 | FT-0642920 | SC11838 | (S)-(-)-3, 3'-Dibromo-1, 1'-bi-2-naphthol,

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)Br)O)O)Br
• IUPAC Name: 3-bromo-1-(3-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• InChIKey: BRTBEAXHUYEXSY-UHFFFAOYSA-N
• INCHI: 1S/C20H12Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,23-24H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)Br)O)O)Br
• WGK Germany: 3
• Molecular Weight: 444.12
• Reaxy-Rn: 7042166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7042166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Naphthols and derivatives O-bromophenols Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Polybrominated biphenyl - 2-naphthol - Naphthalene - 2-bromophenol - 2-halophenol - Phenol - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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: Solubility in Methanol within almost transparency
• Specific Rotation[α]: -90° (C=1,MeOH)
• Melt Point(°C): 256-260°C
• Molecular Weight: 444.100 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 443.918 Da
• Monoisotopic Mass: 441.92 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• 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