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2707-23-5 molecular structure
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2-chloro-N-[4-(trifluoromethyl)phenyl]acetamide

ChemBase ID: 7766
Molecular Formular: C9H7ClF3NO
Molecular Mass: 237.6061896
Monoisotopic Mass: 237.01682619
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(F)(F)F)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKey:
BHXKHTOSJBCCMU-UHFFFAOYSA-N

Cite this record

CBID:7766 http://www.chembase.cn/molecule-7766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(trifluoromethyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(trifluoromethyl)phenyl]acetamide
Synonyms
2-Chloro-4'-(trifluoromethyl)acetanilide
N-(Chloroacetyl)-4-(trifluoromethyl)aniline 97%
2-Chloro-N-[4-(trifluoromethyl)phenyl]acetamide
CAS Number
2707-23-5
MDL Number
MFCD00084933
PubChem SID
160971073
PubChem CID
2736464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.439367  H Acceptors
H Donor LogD (pH = 5.5) 2.6261485 
LogD (pH = 7.4) 2.626148  Log P 2.6261485 
Molar Refractivity 51.6479 cm3 Polarizability 18.383574 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
158-161°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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