4,4'-(1,3-Adamantanediyl)diphenol

HCID 4454346

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 37677-93-3
Standard SMILES: Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)cc2)(C4)C3)cc1
InChIKey: DNLWYVQYADCTEU-UHFFFAOYSA-N
Molecular formula: C22H24O2
Average molar mass: 320.4 g/mol
Monoisotopic mass: 320.17763001

Overview

structure in first source

Names & identifiers

Preferred name: 4,4'-(1,3-Adamantanediyl)diphenol
IUPAC: 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol
English name: 4,4'-(1,3-Adamantanediyl)diphenol
Molecular formula: C22H24O2
Molecular weight: 320.42

Names & synonyms

37677-93-34,4'-(1,3-Adamantanediyl)diphenolDTXSID40403455AdDP cpdRefChem:96174DTXCID103543091,3-bis(4-hydroxyphenyl)adamantane4,4'-(Adamantane-1,3-diyl)diphenol4-[3-(4-hydroxyphenyl)-1-adamantyl]phenolMFCD00168154SCHEMBL6495561,3-bis(4-hydroxyphenyl)-adamantane

Show more names

Adamantate1,3-Bis(p-hydroxyphenyl)adamantane4,4'-(1,3-Adamantanediyl)diphenol 98%Phenol, 4,4'-tricyclo[3.3.1.13,7]decane-1,3-diylbis-

AKOS024360128AKOS0376432081,3-bis(4-hydroxy-phenyl)-adamantaneAS-10677C22H24O24,4'-(1,3-Adamantanediyl)bisphenol4,4-(1,3-adamantanediyl)diphenolAMY18599

Database identifiers

CAS: 37677-93-3
PubChem CID: 4454346
DTXSID: DTXSID40403455
Nikkaji: J667.374K

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 416

Physicochemical properties

Melting point: 200 · 200-202 °C (lit.)
InChI: 1S/C22H24O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18/h1-8,15-16,23-24H,9-14H2/t15-,16+,21+,22-
InChIKey: DNLWYVQYADCTEU-WGKKAQPQSA-N
SMILES: Oc1ccc(cc1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)c5ccc(O)cc5
UNSPSC Code: 12352300 · 12352300
NACRES: 23 · NA.23
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids