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54509-71-6 molecular structure
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1-iodo-2,3,4,5-tetramethylbenzene

ChemBase ID: 81111
Molecular Formular: C10H13I
Molecular Mass: 260.11469
Monoisotopic Mass: 260.00619842
SMILES and InChIs

SMILES:
Ic1cc(c(c(c1C)C)C)C
Canonical SMILES:
Cc1c(C)cc(c(c1C)C)I
InChI:
InChI=1S/C10H13I/c1-6-5-10(11)9(4)8(3)7(6)2/h5H,1-4H3
InChIKey:
PSTRAAIJGQNXGR-UHFFFAOYSA-N

Cite this record

CBID:81111 http://www.chembase.cn/molecule-81111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-2,3,4,5-tetramethylbenzene
IUPAC Traditional name
1-iodo-2,3,4,5-tetramethylbenzene
Synonyms
1-iodo-2,3,4,5-tetramethylbenzene
CAS Number
54509-71-6
MDL Number
MFCD00052026
PubChem SID
162068230
PubChem CID
2776943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23745 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.955876  LogD (pH = 7.4) 4.955876 
Log P 4.955876  Molar Refractivity 59.5853 cm3
Polarizability 22.411554 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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