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90416-47-0 molecular structure
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propan-2-yl 5-(chloromethyl)furan-2-carboxylate

ChemBase ID: 124322
Molecular Formular: C9H11ClO3
Molecular Mass: 202.63484
Monoisotopic Mass: 202.03967189
SMILES and InChIs

SMILES:
c1(C(=O)OC(C)C)oc(cc1)CCl
Canonical SMILES:
ClCc1ccc(o1)C(=O)OC(C)C
InChI:
InChI=1S/C9H11ClO3/c1-6(2)12-9(11)8-4-3-7(5-10)13-8/h3-4,6H,5H2,1-2H3
InChIKey:
RQMSNEFRYKWKOW-UHFFFAOYSA-N

Cite this record

CBID:124322 http://www.chembase.cn/molecule-124322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 5-(chloromethyl)furan-2-carboxylate
IUPAC Traditional name
isopropyl 5-(chloromethyl)furan-2-carboxylate
Synonyms
isopropyl 5-(chloromethyl)furan-2-carboxylate
5-Chloromethyl-furan-2-carboxylic acid isopropyl ester
CAS Number
90416-47-0
MDL Number
MFCD04621462
PubChem SID
162218675
PubChem CID
2393475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2393475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3175957  LogD (pH = 7.4) 2.3175957 
Log P 2.3175957  Molar Refractivity 49.386 cm3
Polarizability 19.055265 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.687 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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