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262436-40-8 molecular structure
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4-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide

ChemBase ID: 300517
Molecular Formular: C15H14ClNO3
Molecular Mass: 291.72956
Monoisotopic Mass: 291.06622099
SMILES and InChIs

SMILES:
COc1ccc(c(c1)NC(=O)c1ccc(cc1)Cl)CO
Canonical SMILES:
OCc1ccc(cc1NC(=O)c1ccc(cc1)Cl)OC
InChI:
InChI=1S/C15H14ClNO3/c1-20-13-7-4-11(9-18)14(8-13)17-15(19)10-2-5-12(16)6-3-10/h2-8,18H,9H2,1H3,(H,17,19)
InChIKey:
OHAHCPIPKAGVTG-UHFFFAOYSA-N

Cite this record

CBID:300517 http://www.chembase.cn/molecule-300517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
IUPAC Traditional name
4-chloro-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
Synonyms
4-Chloro-N-(2,5-dimethoxyphenyl)benzamide
CAS Number
262436-40-8
MDL Number
MFCD00602285

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.067775  H Acceptors
H Donor LogD (pH = 5.5) 2.7441542 
LogD (pH = 7.4) 2.7441533  Log P 2.7441542 
Molar Refractivity 79.6754 cm3 Polarizability 29.794556 Å3
Polar Surface Area 58.56 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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