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41653-05-8 molecular structure
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methyl 3-(2-chloroacetamido)benzoate

ChemBase ID: 56251
Molecular Formular: C10H10ClNO3
Molecular Mass: 227.6443
Monoisotopic Mass: 227.03492087
SMILES and InChIs

SMILES:
c1ccc(cc1C(=O)OC)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1cccc(c1)C(=O)OC
InChI:
InChI=1S/C10H10ClNO3/c1-15-10(14)7-3-2-4-8(5-7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
InChIKey:
FRBYDITWHMOOIR-UHFFFAOYSA-N

Cite this record

CBID:56251 http://www.chembase.cn/molecule-56251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-chloroacetamido)benzoate
IUPAC Traditional name
methyl 3-(2-chloroacetamido)benzoate
Synonyms
Methyl 3-[(chloroacetyl)amino]benzoate
CAS Number
41653-05-8
MDL Number
MFCD00522772
PubChem SID
162061014
PubChem CID
2304955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2304955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.097188  H Acceptors
H Donor LogD (pH = 5.5) 1.7517769 
LogD (pH = 7.4) 1.7517761  Log P 1.7517769 
Molar Refractivity 57.6995 cm3 Polarizability 21.530075 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.212 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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