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58164-02-6 molecular structure
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1-tert-butyl-3-iodobenzene

ChemBase ID: 84355
Molecular Formular: C10H13I
Molecular Mass: 260.11469
Monoisotopic Mass: 260.00619842
SMILES and InChIs

SMILES:
Ic1cccc(c1)C(C)(C)C
Canonical SMILES:
Ic1cccc(c1)C(C)(C)C
InChI:
InChI=1S/C10H13I/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKey:
DZOSRDFXDIXEEL-UHFFFAOYSA-N

Cite this record

CBID:84355 http://www.chembase.cn/molecule-84355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-3-iodobenzene
IUPAC Traditional name
1-tert-butyl-3-iodobenzene
Synonyms
3-(tert-Butyl)iodobenzene
CAS Number
58164-02-6
MDL Number
MFCD01764504
PubChem SID
162071471
PubChem CID
637958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27219 external link Add to cart Please log in.
Data Source Data ID
PubChem 637958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4472466  LogD (pH = 7.4) 4.4472466 
Log P 4.4472466  Molar Refractivity 58.0864 cm3
Polarizability 22.623896 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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