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96980-65-3 molecular structure
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2-chloro-N-(2,4-difluorophenyl)acetamide

ChemBase ID: 26958
Molecular Formular: C8H6ClF2NO
Molecular Mass: 205.5891464
Monoisotopic Mass: 205.01059794
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)F)F)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1F)F
InChI:
InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
InChIKey:
TUPPVAAGWXKMRC-UHFFFAOYSA-N

Cite this record

CBID:26958 http://www.chembase.cn/molecule-26958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,4-difluorophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(2,4-difluorophenyl)acetamide
Synonyms
2-Chloro-N-(2,4-difluorophenyl)acetamide
N-Chloroacetyl-2,4-difluoroaniline
2-Chloro-N-(2,4-difluorophenyl)acetamide
2-Chloro-2',4'-difluoroacetanilide 97%
CAS Number
96980-65-3
MDL Number
MFCD00077473
PubChem SID
160990265
PubChem CID
735854

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.644912  H Acceptors
H Donor LogD (pH = 5.5) 2.0337036 
LogD (pH = 7.4) 2.0336804  Log P 2.0337038 
Molar Refractivity 46.107 cm3 Polarizability 16.6323 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78 - 80 °C expand Show data source
79-81°C expand Show data source
Hydrophobicity(logP)
1.808 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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