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528835-13-4 molecular structure
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4-chloro-N-(5-fluoro-2-methylphenyl)benzamide

ChemBase ID: 301093
Molecular Formular: C14H11ClFNO
Molecular Mass: 263.6946432
Monoisotopic Mass: 263.05131988
SMILES and InChIs

SMILES:
Cc1ccc(cc1NC(=O)c1ccc(cc1)Cl)F
Canonical SMILES:
Clc1ccc(cc1)C(=O)Nc1cc(F)ccc1C
InChI:
InChI=1S/C14H11ClFNO/c1-9-2-7-12(16)8-13(9)17-14(18)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,17,18)
InChIKey:
AGQAXLUHQRDKDH-UHFFFAOYSA-N

Cite this record

CBID:301093 http://www.chembase.cn/molecule-301093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(5-fluoro-2-methylphenyl)benzamide
IUPAC Traditional name
4-chloro-N-(5-fluoro-2-methylphenyl)benzamide
Synonyms
4-Chloro-N-(5-fluoro-2-methylphenyl)benzamide
CAS Number
528835-13-4
MDL Number
MFCD03558380

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.0502  H Acceptors
H Donor LogD (pH = 5.5) 4.325299 
LogD (pH = 7.4) 4.325298  Log P 4.325299 
Molar Refractivity 71.6539 cm3 Polarizability 26.246653 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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