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702641-05-2 molecular structure
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[2-iodo-5-(trifluoromethyl)phenyl]methanol

ChemBase ID: 180288
Molecular Formular: C8H6F3IO
Molecular Mass: 302.0323196
Monoisotopic Mass: 301.94154747
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)I)CO)(F)(F)F
Canonical SMILES:
OCc1cc(ccc1I)C(F)(F)F
InChI:
InChI=1S/C8H6F3IO/c9-8(10,11)6-1-2-7(12)5(3-6)4-13/h1-3,13H,4H2
InChIKey:
YSHVUTKATXCKBP-UHFFFAOYSA-N

Cite this record

CBID:180288 http://www.chembase.cn/molecule-180288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-iodo-5-(trifluoromethyl)phenyl]methanol
IUPAC Traditional name
[2-iodo-5-(trifluoromethyl)phenyl]methanol
Synonyms
2-Iodo-5-(trifluoromethyl)benzyl alcohol
CAS Number
702641-05-2
PubChem SID
164236198
PubChem CID
23160665

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB62823 external link Add to cart Please log in.
Data Source Data ID
PubChem 23160665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.697185  H Acceptors
H Donor LogD (pH = 5.5) 3.012689 
LogD (pH = 7.4) 3.0126889  Log P 3.012689 
Molar Refractivity 52.2101 cm3 Polarizability 19.546892 Å3
Polar Surface Area 20.23 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

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