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26226-72-2 molecular structure
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ethyl 4-(2-chloroacetamido)benzoate

ChemBase ID: 26934
Molecular Formular: C11H12ClNO3
Molecular Mass: 241.67088
Monoisotopic Mass: 241.05057093
SMILES and InChIs

SMILES:
C(=O)(c1ccc(NC(=O)CCl)cc1)OCC
Canonical SMILES:
CCOC(=O)c1ccc(cc1)NC(=O)CCl
InChI:
InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey:
ZVRJEYAQESBSSH-UHFFFAOYSA-N

Cite this record

CBID:26934 http://www.chembase.cn/molecule-26934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2-chloroacetamido)benzoate
IUPAC Traditional name
ethyl 4-(2-chloroacetamido)benzoate
Synonyms
Ethyl 4-[(chloroacetyl)amino]benzoate
Ethyl 4-(2-chloroacetamido)benzoate
ethyl 4-(2-chloroacetamido)benzoate
乙基 4-(2-氯乙酰氨基)苯酸
CAS Number
26226-72-2
MDL Number
MFCD00018909
PubChem SID
160990241
24867560
PubChem CID
244075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 244075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.798988  H Acceptors
H Donor LogD (pH = 5.5) 2.108585 
LogD (pH = 7.4) 2.1085832  Log P 2.108585 
Molar Refractivity 62.4481 cm3 Polarizability 23.355656 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)
Melting Point
110-114 °C(lit.) expand Show data source
39 - 41°C expand Show data source
Hydrophobicity(logP)
2.741 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
ClCH2CONHC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 440035 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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