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155403-06-8 molecular structure
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4-iodo-3-(trifluoromethyl)aniline

ChemBase ID: 94586
Molecular Formular: C7H5F3IN
Molecular Mass: 287.0209796
Monoisotopic Mass: 286.94188183
SMILES and InChIs

SMILES:
FC(c1c(ccc(c1)N)I)(F)F
Canonical SMILES:
Nc1ccc(c(c1)C(F)(F)F)I
InChI:
InChI=1S/C7H5F3IN/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3H,12H2
InChIKey:
ZPVVSYSGZZPGPH-UHFFFAOYSA-N

Cite this record

CBID:94586 http://www.chembase.cn/molecule-94586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-3-(trifluoromethyl)aniline
IUPAC Traditional name
4-iodo-3-(trifluoromethyl)aniline
Synonyms
4-Iodo-3-(trifluoromethyl)aniline
5-Amino-2-iodobenzotrifluoride 98%
4-Iodo-3-(trifluoroMethyl)aniline
CAS Number
155403-06-8
MDL Number
MFCD04972659
PubChem SID
162081240
PubChem CID
23003624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23003624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9501345  LogD (pH = 7.4) 2.9511006 
Log P 2.9511127  Molar Refractivity 50.0946 cm3
Polarizability 18.227865 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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