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175153-38-5 molecular structure
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methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate

ChemBase ID: 40577
Molecular Formular: C12H14ClNO2
Molecular Mass: 239.69806
Monoisotopic Mass: 239.07130637
SMILES and InChIs

SMILES:
c1(c(cc(N2CCCC2)cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)N1CCCC1
InChI:
InChI=1S/C12H14ClNO2/c1-16-12(15)10-5-4-9(8-11(10)13)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKey:
CSBLQYDWEPLAOP-UHFFFAOYSA-N

Cite this record

CBID:40577 http://www.chembase.cn/molecule-40577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate
IUPAC Traditional name
methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate
Synonyms
methyl 2-chloro-4-(1-pyrrolidinyl)benzenecarboxylate
Methyl 2-chloro-4-(1-pyrrolidinyl)-benzenecarboxylate
CAS Number
175153-38-5
MDL Number
MFCD03844850
PubChem SID
162045340
PubChem CID
2763552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0945778  LogD (pH = 7.4) 3.0946083 
Log P 3.0946088  Molar Refractivity 64.8577 cm3
Polarizability 24.431541 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133 - 135 °C expand Show data source
133-135°C 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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