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877-90-7 molecular structure
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N-(3-chloro-4-fluorophenyl)acetamide

ChemBase ID: 94143
Molecular Formular: C8H7ClFNO
Molecular Mass: 187.5986832
Monoisotopic Mass: 187.02001975
SMILES and InChIs

SMILES:
N(c1cc(c(cc1)F)Cl)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C8H7ClFNO/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,1H3,(H,11,12)
InChIKey:
ALPHMTFVUKDBGJ-UHFFFAOYSA-N

Cite this record

CBID:94143 http://www.chembase.cn/molecule-94143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-4-fluorophenyl)acetamide
IUPAC Traditional name
N-(3-chloro-4-fluorophenyl)acetamide
Synonyms
N-(3-Chloro-4-fluorophenyl)acetamide
3'-Chloro-4'-fluoroacetanilide 98%
3'-Chloro-4'-fluoroacetanilide
3'-氟-4'-氟乙酰苯胺
CAS Number
877-90-7
MDL Number
MFCD00018095
PubChem SID
162080798
PubChem CID
589188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 589188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.303668  H Acceptors
H Donor LogD (pH = 5.5) 1.9577028 
LogD (pH = 7.4) 1.9577028  Log P 1.9577028 
Molar Refractivity 45.9422 cm3 Polarizability 16.866508 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
116-119°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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