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45485-31-0 molecular structure
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7-iodo-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 797802
Molecular Formular: C10H9IO
Molecular Mass: 272.08233
Monoisotopic Mass: 271.96981291
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCCC2=O)I
Canonical SMILES:
Ic1ccc2c(c1)C(=O)CCC2
InChI:
InChI=1S/C10H9IO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
InChIKey:
PNNRPUMINDUKIJ-UHFFFAOYSA-N

Cite this record

CBID:797802 http://www.chembase.cn/molecule-797802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-iodo-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
7-iodo-3,4-dihydro-2H-naphthalen-1-one
Synonyms
7-Iodo-3,4-dihydro-2H-naphthalen-1-one
CAS Number
45485-31-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9796 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9796 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.584625  H Acceptors
H Donor LogD (pH = 5.5) 3.2100692 
LogD (pH = 7.4) 3.2100692  Log P 3.2100692 
Molar Refractivity 57.6892 cm3 Polarizability 22.132116 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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