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71193-36-7 molecular structure
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2-chloro-1,2-bis(4-methoxyphenyl)ethan-1-one

ChemBase ID: 229320
Molecular Formular: C16H15ClO3
Molecular Mass: 290.7415
Monoisotopic Mass: 290.07097202
SMILES and InChIs

SMILES:
C(=O)(C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)C(c1ccc(cc1)OC)Cl
InChI:
InChI=1S/C16H15ClO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15H,1-2H3
InChIKey:
SKMXKLIXWSDSGJ-UHFFFAOYSA-N

Cite this record

CBID:229320 http://www.chembase.cn/molecule-229320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,2-bis(4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1,2-bis(4-methoxyphenyl)ethanone
Synonyms
2-Chloro-1,2-bis-(4-methoxy-phenyl)-ethanone
CAS Number
71193-36-7
MDL Number
MFCD03655004
PubChem SID
164285230
PubChem CID
3862523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01823 external link Add to cart Please log in.
Data Source Data ID
PubChem 3862523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.356093  H Acceptors
H Donor LogD (pH = 5.5) 3.689324 
LogD (pH = 7.4) 3.689324  Log P 3.689324 
Molar Refractivity 78.4983 cm3 Polarizability 30.509968 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Hydrophobicity(logP)
3.801 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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