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MFCD03094496 molecular structure
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N-(3-chloro-2-fluorophenyl)acetamide

ChemBase ID: 100146
Molecular Formular: C8H7ClFNO
Molecular Mass: 187.5986832
Monoisotopic Mass: 187.02001975
SMILES and InChIs

SMILES:
N(c1c(c(ccc1)Cl)F)C(=O)C
Canonical SMILES:
CC(=O)Nc1cccc(c1F)Cl
InChI:
InChI=1S/C8H7ClFNO/c1-5(12)11-7-4-2-3-6(9)8(7)10/h2-4H,1H3,(H,11,12)
InChIKey:
CBJRXPIMTXGGAT-UHFFFAOYSA-N

Cite this record

CBID:100146 http://www.chembase.cn/molecule-100146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-2-fluorophenyl)acetamide
IUPAC Traditional name
2-fluoro-3-chloroacetanilide
Synonyms
3'-Chloro-2'-fluoroacetanilide
MDL Number
MFCD03094496
PubChem SID
162086564
PubChem CID
302918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8314 external link Add to cart Please log in.
Data Source Data ID
PubChem 302918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.930807  H Acceptors
H Donor LogD (pH = 5.5) 1.9577026 
LogD (pH = 7.4) 1.9576906  Log P 1.9577028 
Molar Refractivity 45.9422 cm3 Polarizability 16.867126 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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