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7465-86-3 molecular structure
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N,N-diethyl-4-(hydroxymethyl)benzamide

ChemBase ID: 300335
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
CCN(CC)C(=O)c1ccc(cc1)CO
Canonical SMILES:
CCN(C(=O)c1ccc(cc1)CO)CC
InChI:
InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-10(9-14)6-8-11/h5-8,14H,3-4,9H2,1-2H3
InChIKey:
FTLBIKGUTGBHFB-UHFFFAOYSA-N

Cite this record

CBID:300335 http://www.chembase.cn/molecule-300335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N,N-diethyl-4-(hydroxymethyl)benzamide
Synonyms
N,N-Diethyl-4-methoxybenzamide
CAS Number
7465-86-3
MDL Number
MFCD00086766

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.891545  H Acceptors
H Donor LogD (pH = 5.5) 1.2175043 
LogD (pH = 7.4) 1.2175044  Log P 1.2175044 
Molar Refractivity 61.2429 cm3 Polarizability 22.977835 Å3
Polar Surface Area 40.54 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-P501A 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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