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100638-26-4 molecular structure
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3-chloro-N-(3-fluorophenyl)propanamide

ChemBase ID: 60520
Molecular Formular: C9H9ClFNO
Molecular Mass: 201.6252632
Monoisotopic Mass: 201.03566981
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(F)ccc1)CCCl
Canonical SMILES:
ClCCC(=O)Nc1cccc(c1)F
InChI:
InChI=1S/C9H9ClFNO/c10-5-4-9(13)12-8-3-1-2-7(11)6-8/h1-3,6H,4-5H2,(H,12,13)
InChIKey:
NXEZFWIYWQILFE-UHFFFAOYSA-N

Cite this record

CBID:60520 http://www.chembase.cn/molecule-60520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(3-fluorophenyl)propanamide
IUPAC Traditional name
3-chloro-N-(3-fluorophenyl)propanamide
Synonyms
3-Chloro-N-(3-fluorophenyl)propanamide
CAS Number
100638-26-4
MDL Number
MFCD01213656
PubChem SID
162026261
PubChem CID
3555695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3555695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.597569  H Acceptors
H Donor LogD (pH = 5.5) 2.1280146 
LogD (pH = 7.4) 2.1280143  Log P 2.1280146 
Molar Refractivity 50.59 cm3 Polarizability 18.614454 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.154 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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