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35306-57-1 molecular structure
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3-chloro-N-pentylbenzamide

ChemBase ID: 299905
Molecular Formular: C12H16ClNO
Molecular Mass: 225.71454
Monoisotopic Mass: 225.09204182
SMILES and InChIs

SMILES:
CCCCCNC(=O)c1cccc(c1)Cl
Canonical SMILES:
CCCCCNC(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C12H16ClNO/c1-2-3-4-8-14-12(15)10-6-5-7-11(13)9-10/h5-7,9H,2-4,8H2,1H3,(H,14,15)
InChIKey:
OWIOHGXJMPRXCO-UHFFFAOYSA-N

Cite this record

CBID:299905 http://www.chembase.cn/molecule-299905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-pentylbenzamide
IUPAC Traditional name
3-chloro-N-pentylbenzamide
Synonyms
3-Chloro-N-n-pentylbenzamide
CAS Number
35306-57-1
MDL Number
MFCD01214006
PubChem SID
180685436
PubChem CID
5040019

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 5040019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.574682  H Acceptors
H Donor LogD (pH = 5.5) 3.4200742 
LogD (pH = 7.4) 3.4200745  Log P 3.4200745 
Molar Refractivity 63.3125 cm3 Polarizability 24.23178 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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