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31970-26-0 molecular structure
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1-(4-iodophenyl)propan-1-one

ChemBase ID: 180511
Molecular Formular: C9H9IO
Molecular Mass: 260.07163
Monoisotopic Mass: 259.96981291
SMILES and InChIs

SMILES:
C(=O)(CC)c1ccc(cc1)I
Canonical SMILES:
CCC(=O)c1ccc(cc1)I
InChI:
InChI=1S/C9H9IO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey:
FJTCRHXSVHRKBR-UHFFFAOYSA-N

Cite this record

CBID:180511 http://www.chembase.cn/molecule-180511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-iodophenyl)propan-1-one
IUPAC Traditional name
1-(4-iodophenyl)propan-1-one
Synonyms
1-(4-iodophenyl)propan-1-one
4-Iodopropiophenone
CAS Number
31970-26-0
MDL Number
MFCD09813773
PubChem SID
164236421
PubChem CID
256592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 256592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.648607  H Acceptors
H Donor LogD (pH = 5.5) 3.1603737 
LogD (pH = 7.4) 3.1603737  Log P 3.1603737 
Molar Refractivity 54.4502 cm3 Polarizability 21.020124 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.309 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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