(S)-4,4'-Dibromo-1,1'-spirobiindane-7,7'-diol - ≥98% , CAS No.636601-27-9

CAS: 636601-27-9 Cat. No.: S404163 Molecular Weight: 410.11

GRADE & PURITY ≥98%

Synonyms

J-513992 | D4332 | MFCD16660947 | 4,4'-Dibromo-7,7'-dihydroxy-1,1'-spirobiindane | 7,7'-dibromo-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol | (S)-4,4'-Dibromo-1,1'-spirobiindane-7,7'-diol | (R)-4,4'-Dibromo-7,7'-dihydroxy-1,1'-spirobiindane | D74944 | AKOS0

Storage

Room temperature

Specifications

Synonyms

J-513992 | D4332 | MFCD16660947 | 4, 4'-Dibromo-7, 7'-dihydroxy-1, 1'-spirobiindane | 7, 7'-dibromo-3, 3'-spirobi[1, 2-dihydroindene]-4, 4'-diol | (S)-4, 4'-Dibromo-1, 1'-spirobiindane-7, 7'-diol | (R)-4, 4'-Dibromo-7, 7'-dihydroxy-1, 1'-spirobiindane | D74944 | AKOS0

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766194
• Canonical Smiles: C1CC2(CCC3=C(C=CC(=C32)O)Br)C4=C(C=CC(=C41)Br)O
• IUPAC Name: 7,7'-dibromo-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
• InChIKey: OZVMVFKUNSNXQC-UHFFFAOYSA-N
• INCHI: 1S/C17H14Br2O2/c18-11-1-3-13(20)15-9(11)5-7-17(15)8-6-10-12(19)2-4-14(21)16(10)17/h1-4,20-21H,5-8H2
• Isomeric SMILES: C1CC2(CCC3=C(C=CC(=C32)O)Br)C4=C(C=CC(=C41)Br)O
• Molecular Weight: 410.11
• Reaxy-Rn: 9946968
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9946968&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: P-bromophenols 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - 4-bromophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - 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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene 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

• Specific Rotation[α]: 96° (C=0.5,THF)
• Melt Point(°C): 161 °C
• Molecular Weight: 410.100 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 409.934 Da
• Monoisotopic Mass: 407.936 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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