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533-75-5 molecular structure
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2-hydroxycyclohepta-2,4,6-trien-1-one

ChemBase ID: 104763
Molecular Formular: C7H6O2
Molecular Mass: 122.12134
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
Oc1cccccc1=O
Canonical SMILES:
Oc1cccccc1=O
InChI:
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
InChIKey:
MDYOLVRUBBJPFM-UHFFFAOYSA-N

Cite this record

CBID:104763 http://www.chembase.cn/molecule-104763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxycyclohepta-2,4,6-trien-1-one
IUPAC Traditional name
tropolone
Synonyms
2-Hydroxy-2,4,6-cycloheptatrienone
TROPOLONE
2-Hydroxytropone
Purpurocatechol
2-Hydroxy-2,4,6-cycloheptatrien-1-one
Tropolone
2-hydroxycyclohepta-2,4,6-trien-1-one
品托酮
2-羟基-2,4,6-环庚三烯-1-酮
环庚三烯酚酮
CAS Number
533-75-5
EC Number
208-577-2
MDL Number
MFCD00004158
Beilstein Number
1904978
PubChem SID
162093046
24889910
24900578
PubChem CID
10789
CHEMBL
121188
Unique Ingredient Identifier
7L6DL16P1T
Wikipedia Title
Tropolone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.260552  H Acceptors
H Donor LogD (pH = 5.5) 1.0874965 
LogD (pH = 7.4) 1.0874374  Log P 1.0874972 
Molar Refractivity 38.119 cm3 Polarizability 12.862982 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light yellow crystal expand Show data source
Melting Point
50-52 °C expand Show data source
50-52 °C(lit.) expand Show data source
50–52 °C expand Show data source
50-55°C expand Show data source
51-54°C expand Show data source
53 - 55°C expand Show data source
Boiling Point
115°C/12mm expand Show data source
80-84 °C/0.1 mmHg(lit.) expand Show data source
80–84 °C (0.1 mmHg) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
112 °C expand Show data source
112 °C expand Show data source
233.6 °F expand Show data source
Hydrophobicity(logP)
0.475 expand Show data source
pKa
6.89 (and -0.5 for conjugate acid) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Store Under Nitrogen expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
GU4075000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
S22 S24/25 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T89702 external link
Application
Reagent for the preparation of fused heterocycles1 and complexes of Ga(III) and In(III).2
Sensitive reagent for reducing sugars.
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for Rh: Mikrochim. Acta, 459 (1972).
  • • Non-benzenoid aromatic system, analogous to phenol. For a review of 7-membered conjugated cyclic systems, see: Chem. Rev., 73, 293 (1973). For a study of the role of chelation and resonance in the intrinsic acidity and basicity of tropolone, see: J. Org. Chem., 62, 3200 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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