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196938-10-0 molecular structure
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2-chloro-N-(2,5-difluorophenyl)acetamide

ChemBase ID: 27068
Molecular Formular: C8H6ClF2NO
Molecular Mass: 205.5891464
Monoisotopic Mass: 205.01059794
SMILES and InChIs

SMILES:
c1(NC(=O)CCl)cc(ccc1F)F
Canonical SMILES:
Fc1ccc(cc1NC(=O)CCl)F
InChI:
InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-3-5(10)1-2-6(7)11/h1-3H,4H2,(H,12,13)
InChIKey:
ACJQYTPZZNZWAE-UHFFFAOYSA-N

Cite this record

CBID:27068 http://www.chembase.cn/molecule-27068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,5-difluorophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(2,5-difluorophenyl)acetamide
Synonyms
2-Chloro-N-(2,5-difluorophenyl)acetamide
N-Chloroacetyl-2,5-difluoroaniline
CAS Number
196938-10-0
MDL Number
MFCD00157387
PubChem SID
160990375
PubChem CID
735850

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.296161  H Acceptors
H Donor LogD (pH = 5.5) 2.033703 
LogD (pH = 7.4) 2.0336514  Log P 2.0337038 
Molar Refractivity 46.107 cm3 Polarizability 16.632936 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
119 - 121°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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