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175153-39-6 molecular structure
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methyl 2-chloro-4-(morpholin-4-yl)benzoate

ChemBase ID: 40579
Molecular Formular: C12H14ClNO3
Molecular Mass: 255.69746
Monoisotopic Mass: 255.06622099
SMILES and InChIs

SMILES:
c1(c(cc(N2CCOCC2)cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)N1CCOCC1
InChI:
InChI=1S/C12H14ClNO3/c1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKey:
YUNVILNVPWWADK-UHFFFAOYSA-N

Cite this record

CBID:40579 http://www.chembase.cn/molecule-40579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-(morpholin-4-yl)benzoate
IUPAC Traditional name
methyl 2-chloro-4-(morpholin-4-yl)benzoate
Synonyms
Methyl 2-chloro-4-morpholinobenzenecarboxylate
Methyl 2-chloro-4-morpholin-4-ylbenzoate
CAS Number
175153-39-6
MDL Number
MFCD03012873
PubChem SID
162045342
PubChem CID
3330270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3330270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.470311  LogD (pH = 7.4) 2.470311 
Log P 2.470311  Molar Refractivity 66.3912 cm3
Polarizability 25.158955 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69 - 70 °C expand Show data source
69-70°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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