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500568-86-5 molecular structure
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4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide

ChemBase ID: 301635
Molecular Formular: C14H10ClF2NO
Molecular Mass: 281.6851064
Monoisotopic Mass: 281.04189807
SMILES and InChIs

SMILES:
ClCc1ccc(C(=O)Nc2cc(c(cc2)F)F)cc1
Canonical SMILES:
ClCc1ccc(cc1)C(=O)Nc1ccc(c(c1)F)F
InChI:
InChI=1S/C14H10ClF2NO/c15-8-9-1-3-10(4-2-9)14(19)18-11-5-6-12(16)13(17)7-11/h1-7H,8H2,(H,18,19)
InChIKey:
RBZHKBIBBFEJHU-UHFFFAOYSA-N

Cite this record

CBID:301635 http://www.chembase.cn/molecule-301635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide
IUPAC Traditional name
4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide
Synonyms
4-Chloromethyl-N-(3,4-difluorophenyl)benzamide
CAS Number
500568-86-5
MDL Number
MFCD12652574

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.07697  H Acceptors
H Donor LogD (pH = 5.5) 3.9377766 
LogD (pH = 7.4) 3.9377756  Log P 3.9377766 
Molar Refractivity 71.8912 cm3 Polarizability 26.008709 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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