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127291-97-8 molecular structure
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N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide

ChemBase ID: 300629
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
Cc1ccc(cc1C)NC(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C16H17NO2/c1-11-3-8-15(9-12(11)2)17-16(19)14-6-4-13(10-18)5-7-14/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKey:
ZGYALSQTWPQPLF-UHFFFAOYSA-N

Cite this record

CBID:300629 http://www.chembase.cn/molecule-300629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide
Synonyms
4-Methoxy-N-(3,4-dimethylphenyl)benzamide
CAS Number
127291-97-8
MDL Number
MFCD00783883

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.303969  H Acceptors
H Donor LogD (pH = 5.5) 3.3246236 
LogD (pH = 7.4) 3.3246236  Log P 3.3246236 
Molar Refractivity 78.4898 cm3 Polarizability 28.922367 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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