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3457-48-5 molecular structure
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bis(4-methylphenyl)ethane-1,2-dione

ChemBase ID: 150266
Molecular Formular: C16H14O2
Molecular Mass: 238.28116
Monoisotopic Mass: 238.09937969
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(=O)C(=O)c1ccc(cc1)C
Canonical SMILES:
O=C(C(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:
InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey:
BCWCEHMHCDCJAD-UHFFFAOYSA-N

Cite this record

CBID:150266 http://www.chembase.cn/molecule-150266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-methylphenyl)ethane-1,2-dione
IUPAC Traditional name
bis(4-methylphenyl)ethane-1,2-dione
Synonyms
4,4'-Dimethylbenzil
4,4'-Dimethyldibenzoyl
1,2-Di-p-tolylethane-1,2-dione
4,4′-Dimethylbenzil
4,4'-二甲基苯偶酰
4,4′-二甲基苯偶酰
CAS Number
3457-48-5
EC Number
222-388-2
MDL Number
MFCD00008554
PubChem SID
162244427
24848795
PubChem CID
76996

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2715693  LogD (pH = 7.4) 4.2715693 
Log P 4.2715693  Molar Refractivity 72.1552 cm3
Polarizability 27.240349 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
102-104 °C(lit.) expand Show data source
102-104°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4COCOC6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 146706 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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