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25017-08-7 molecular structure
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4-chloro-1-phenylpentan-1-one

ChemBase ID: 70297
Molecular Formular: C11H13ClO
Molecular Mass: 196.67332
Monoisotopic Mass: 196.06549272
SMILES and InChIs

SMILES:
C(=O)(CCC(C)Cl)c1ccccc1
Canonical SMILES:
CC(CCC(=O)c1ccccc1)Cl
InChI:
InChI=1S/C11H13ClO/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey:
IDVRANFLJHDQIH-UHFFFAOYSA-N

Cite this record

CBID:70297 http://www.chembase.cn/molecule-70297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-phenylpentan-1-one
IUPAC Traditional name
4-chloro-1-phenylpentan-1-one
Synonyms
4-Chlorovalerophenone
CAS Number
25017-08-7
PubChem SID
162036020
PubChem CID
14472970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
075830 external link Add to cart Please log in.
Data Source Data ID
PubChem 14472970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.903192  H Acceptors
H Donor LogD (pH = 5.5) 3.0104861 
LogD (pH = 7.4) 3.0104861  Log P 3.0104861 
Molar Refractivity 55.0872 cm3 Polarizability 21.400831 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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