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67173-18-6 molecular structure
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1-(3-benzoylphenyl)ethan-1-ol

ChemBase ID: 170543
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
c1(cccc(c1)C(O)C)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1cccc(c1)C(O)C)c1ccccc1
InChI:
InChI=1S/C15H14O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,16H,1H3
InChIKey:
VIGLCJZNAGRKFZ-UHFFFAOYSA-N

Cite this record

CBID:170543 http://www.chembase.cn/molecule-170543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-benzoylphenyl)ethan-1-ol
IUPAC Traditional name
1-(3-benzoylphenyl)ethanol
Synonyms
[3-(1-Hydroxyethyl)phenyl]phenylmethanone
α-(3-Benzoylphenyl)ethyl Alcohol
3-(1-Hydroxyethyl)benzophenone
CAS Number
67173-18-6
PubChem SID
164226453
PubChem CID
13102751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941995 external link Add to cart
PubChem 13102751 external link
Data Source Data ID Price
TRC
H941995 external link Add to cart Please log in.
Data Source Data ID
PubChem 13102751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.661723  H Acceptors
H Donor LogD (pH = 5.5) 3.081824 
LogD (pH = 7.4) 3.081824  Log P 3.081824 
Molar Refractivity 67.8682 cm3 Polarizability 26.291319 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941995 external link
3-(1-Hydroxyethyl)benzophenone is the photodegradation product of Ibuprofen (I40000) and Ketoprofen (K200800)in aqueous solutions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alapi, T., et al.: J. Photochem. Photobiol., 188, 409 (2007)
  • • Musa, K., et al.: Med. Chem., 50, 1735 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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