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157491-16-2 molecular structure
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N-(2,6-dichlorophenyl)-4-(hydroxymethyl)benzamide

ChemBase ID: 300468
Molecular Formular: C14H11Cl2NO2
Molecular Mass: 296.14864
Monoisotopic Mass: 295.01668396
SMILES and InChIs

SMILES:
c1cc(c(c(c1)Cl)NC(=O)c1ccc(cc1)CO)Cl
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C14H11Cl2NO2/c15-11-2-1-3-12(16)13(11)17-14(19)10-6-4-9(8-18)5-7-10/h1-7,18H,8H2,(H,17,19)
InChIKey:
ACZHTYQHZVPTHX-UHFFFAOYSA-N

Cite this record

CBID:300468 http://www.chembase.cn/molecule-300468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,6-dichlorophenyl)-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N-(2,6-dichlorophenyl)-4-(hydroxymethyl)benzamide
Synonyms
N-(2,6-Dichlorophenyl)-4-methoxybenzamide
CAS Number
157491-16-2
MDL Number
MFCD00028527

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.180355  H Acceptors
H Donor LogD (pH = 5.5) 3.50587 
LogD (pH = 7.4) 3.5058634  Log P 3.50587 
Molar Refractivity 78.017 cm3 Polarizability 29.185934 Å3
Polar Surface Area 49.33 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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