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463976-21-8 molecular structure
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2-iodo-4-(trifluoromethyl)phenol

ChemBase ID: 294636
Molecular Formular: C7H4F3IO
Molecular Mass: 288.0057396
Monoisotopic Mass: 287.92589741
SMILES and InChIs

SMILES:
Oc1ccc(C(F)(F)F)cc1I
Canonical SMILES:
Oc1ccc(cc1I)C(F)(F)F
InChI:
InChI=1S/C7H4F3IO/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H
InChIKey:
MRDCXUYQUSFQKF-UHFFFAOYSA-N

Cite this record

CBID:294636 http://www.chembase.cn/molecule-294636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-4-(trifluoromethyl)phenol
IUPAC Traditional name
2-iodo-4-(trifluoromethyl)phenol
Synonyms
2-Iodo-4-(trifluoromethyl)phenol
CAS Number
463976-21-8
MDL Number
MFCD12922960
PubChem SID
180680167
PubChem CID
11572816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD169904 Please log in.
Data Source Data ID
PubChem 11572816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.253979  H Acceptors
H Donor LogD (pH = 5.5) 3.475714 
LogD (pH = 7.4) 3.4199922  Log P 3.4764736 
Molar Refractivity 47.3751 cm3 Polarizability 17.80231 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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