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7464-44-0 molecular structure
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4-(hydroxymethyl)-N-(propan-2-yl)benzamide

ChemBase ID: 301080
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
CC(C)NC(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)NC(C)C
InChI:
InChI=1S/C11H15NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,12,14)
InChIKey:
QIDMVJPPKCUQME-UHFFFAOYSA-N

Cite this record

CBID:301080 http://www.chembase.cn/molecule-301080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-N-(propan-2-yl)benzamide
IUPAC Traditional name
4-(hydroxymethyl)-N-isopropylbenzamide
Synonyms
N-Isopropyl-4-methoxybenzamide
CAS Number
7464-44-0
MDL Number
MFCD01212973

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6474695  H Acceptors
H Donor LogD (pH = 5.5) 1.0535952 
LogD (pH = 7.4) 1.0535953  Log P 1.0535954 
Molar Refractivity 56.0164 cm3 Polarizability 21.137535 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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