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38883-84-0 molecular structure
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2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one

ChemBase ID: 147137
Molecular Formular: C19H16O
Molecular Mass: 260.32974
Monoisotopic Mass: 260.12011513
SMILES and InChIs

SMILES:
CC1=C(C(=C(C1=O)C)c1ccccc1)c1ccccc1
Canonical SMILES:
CC1=C(c2ccccc2)C(=C(C1=O)C)c1ccccc1
InChI:
InChI=1S/C19H16O/c1-13-17(15-9-5-3-6-10-15)18(14(2)19(13)20)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKey:
SOXYIWTUKPMWCG-UHFFFAOYSA-N

Cite this record

CBID:147137 http://www.chembase.cn/molecule-147137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
IUPAC Traditional name
2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
Synonyms
2,5-Dimethyl-3,4-diphenylcyclopentadienone, dimer
2,5-二甲基-3,4-二苯基环戊二烯酮二聚物
CAS Number
38883-84-0
MDL Number
MFCD00001408
PubChem SID
162241328
24856826
PubChem CID
141277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
278734 external link Add to cart Please log in.
Data Source Data ID
PubChem 141277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8621707  LogD (pH = 7.4) 4.8621707 
Log P 4.8621707  Molar Refractivity 83.3012 cm3
Polarizability 31.90553 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-188 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C38H32O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 278734 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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