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7461-32-7 molecular structure
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4-chloro-N-propylbenzamide

ChemBase ID: 300790
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
CCCNC(=O)c1ccc(cc1)Cl
Canonical SMILES:
CCCNC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H12ClNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey:
AZCPRUGQAUVUGG-UHFFFAOYSA-N

Cite this record

CBID:300790 http://www.chembase.cn/molecule-300790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-propylbenzamide
IUPAC Traditional name
4-chloro-N-propylbenzamide
Synonyms
4-Chloro-N-n-propylbenzamide
CAS Number
7461-32-7
MDL Number
MFCD01212076

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.750352  H Acceptors
H Donor LogD (pH = 5.5) 2.530937 
LogD (pH = 7.4) 2.5309372  Log P 2.5309372 
Molar Refractivity 54.1105 cm3 Polarizability 20.557999 Å3
Polar Surface Area 29.1 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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