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331-26-0 molecular structure
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2-chloro-5-(trifluoromethoxy)aniline

ChemBase ID: 293093
Molecular Formular: C7H5ClF3NO
Molecular Mass: 211.5689096
Monoisotopic Mass: 211.00117613
SMILES and InChIs

SMILES:
Nc1cc(OC(F)(F)F)ccc1Cl
Canonical SMILES:
Clc1ccc(cc1N)OC(F)(F)F
InChI:
InChI=1S/C7H5ClF3NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2
InChIKey:
BRHNMISYMABKDU-UHFFFAOYSA-N

Cite this record

CBID:293093 http://www.chembase.cn/molecule-293093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(trifluoromethoxy)aniline
IUPAC Traditional name
2-chloro-5-(trifluoromethoxy)aniline
Synonyms
2-Chloro-5-(trifluoromethoxy)aniline
CAS Number
331-26-0
MDL Number
MFCD16658882
PubChem SID
180678624
PubChem CID
13520288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD244161 Please log in.
Data Source Data ID
PubChem 13520288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.977846  H Acceptors
H Donor LogD (pH = 5.5) 3.1794045 
LogD (pH = 7.4) 3.1794753  Log P 3.179476 
Molar Refractivity 38.6335 cm3 Polarizability 15.464828 Å3
Polar Surface Area 35.25 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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