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157021-70-0 molecular structure
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2,6-dichloro-4-(trifluoromethyl)benzamide

ChemBase ID: 94909
Molecular Formular: C8H4Cl2F3NO
Molecular Mass: 258.0246696
Monoisotopic Mass: 256.96220377
SMILES and InChIs

SMILES:
Clc1c(c(cc(c1)C(F)(F)F)Cl)C(=O)N
Canonical SMILES:
NC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C8H4Cl2F3NO/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H2,14,15)
InChIKey:
OWAIJGGUONLHEI-UHFFFAOYSA-N

Cite this record

CBID:94909 http://www.chembase.cn/molecule-94909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-(trifluoromethyl)benzamide
IUPAC Traditional name
2,6-dichloro-4-(trifluoromethyl)benzamide
Synonyms
2,6-Dichloro-4-(trifluoromethyl)benzamide 97%
CAS Number
157021-70-0
MDL Number
MFCD00221017
PubChem SID
162081563
PubChem CID
2736867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.907468  H Acceptors
H Donor LogD (pH = 5.5) 2.9098241 
LogD (pH = 7.4) 2.909836  Log P 2.909824 
Molar Refractivity 50.7197 cm3 Polarizability 18.513939 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
166-169°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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