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857233-13-7 molecular structure
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1-(3-chlorophenyl)-1-hydroxypropan-2-one

ChemBase ID: 164525
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
c1c(cc(cc1)C(C(=O)C)O)Cl
Canonical SMILES:
CC(=O)C(c1cccc(c1)Cl)O
InChI:
InChI=1S/C9H9ClO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3
InChIKey:
HTTAEBUFKZSUKE-UHFFFAOYSA-N

Cite this record

CBID:164525 http://www.chembase.cn/molecule-164525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-1-hydroxypropan-2-one
IUPAC Traditional name
1-(3-chlorophenyl)-1-hydroxypropan-2-one
Synonyms
Bupropion Related Compound C (USP)
1-(m-Chlorophenyl)-1-hydroxy-2-propanone
Buprion Related Compound F (USP),
1-(3-Chlorophenyl)-1-hydroxy-2-propanone
1-(3-Chlorophenyl)-2-hydroxy-1-propanone
CAS Number
857233-13-7
152943-33-4
PubChem SID
162258660
PubChem CID
10012623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10012623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.613851  H Acceptors
H Donor LogD (pH = 5.5) 1.8295058 
LogD (pH = 7.4) 1.8295032  Log P 1.8295058 
Molar Refractivity 47.0597 cm3 Polarizability 18.423244 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - C378500 external link
Bupropion intermediate. Bupropion hydrochloride related impurity C.
Toronto Research Chemicals - C378505 external link
Bupropion intermediate. Bupropion hydrochloride related compound F.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kelley, J., et al.: J. Med. Chem., 39, 347 (1996)
  • • Musso, D., et al.: Bioorg. Med. Chem. Lett ., 7, 1 (1996)
  • • Kelley, J., et al.: J. Med. Chem., 39, 347 (1996)
  • • Musso, D., et al.: Bioorg. Med. Chem. Lett ., 7, 1 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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