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MFCD01830348 molecular structure
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1-[4-(2-chlorophenyl)phenyl]ethan-1-one

ChemBase ID: 91594
Molecular Formular: C14H11ClO
Molecular Mass: 230.68954
Monoisotopic Mass: 230.04984265
SMILES and InChIs

SMILES:
Clc1c(cccc1)c1ccc(cc1)C(=O)C
Canonical SMILES:
Clc1ccccc1c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C14H11ClO/c1-10(16)11-6-8-12(9-7-11)13-4-2-3-5-14(13)15/h2-9H,1H3
InChIKey:
KQNNNDZVEYLTHF-UHFFFAOYSA-N

Cite this record

CBID:91594 http://www.chembase.cn/molecule-91594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-chlorophenyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(2-chlorophenyl)phenyl]ethanone
Synonyms
1-(2'-Chloro[1,1-biphenyl]-4-yl)ethanone
MDL Number
MFCD01830348
PubChem SID
162078293
PubChem CID
612000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7370 external link Add to cart Please log in.
Data Source Data ID
PubChem 612000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.04809  H Acceptors
H Donor LogD (pH = 5.5) 3.7821634 
LogD (pH = 7.4) 3.7821634  Log P 3.7821634 
Molar Refractivity 66.4018 cm3 Polarizability 26.91766 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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