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60519-03-1 molecular structure
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4-(hydroxymethyl)-N,N-dimethylbenzamide

ChemBase ID: 300872
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
CN(C)C(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)N(C)C
InChI:
InChI=1S/C10H13NO2/c1-11(2)10(13)9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3
InChIKey:
SIDFORUPYBJQFI-UHFFFAOYSA-N

Cite this record

CBID:300872 http://www.chembase.cn/molecule-300872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-N,N-dimethylbenzamide
IUPAC Traditional name
4-(hydroxymethyl)-N,N-dimethylbenzamide
Synonyms
4-Methoxy-N,N-dimethylbenzamide
4-(hydroxymethyl)-N,N-dimethylbenzamide
CAS Number
60519-03-1
7291-00-1
MDL Number
MFCD00522601
MFCD11505323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.892128  H Acceptors
H Donor LogD (pH = 5.5) 0.50388837 
LogD (pH = 7.4) 0.5038885  Log P 0.5038885 
Molar Refractivity 51.7457 cm3 Polarizability 19.297983 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-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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