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339546-96-2 molecular structure
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4-(butan-2-yloxy)-3-chlorobenzaldehyde

ChemBase ID: 311545
Molecular Formular: C11H13ClO2
Molecular Mass: 212.67272
Monoisotopic Mass: 212.06040734
SMILES and InChIs

SMILES:
c1(c(cc(C=O)cc1)Cl)OC(CC)C
Canonical SMILES:
CCC(Oc1ccc(cc1Cl)C=O)C
InChI:
InChI=1S/C11H13ClO2/c1-3-8(2)14-11-5-4-9(7-13)6-10(11)12/h4-8H,3H2,1-2H3
InChIKey:
ZOTLCXPBMHFBEX-UHFFFAOYSA-N

Cite this record

CBID:311545 http://www.chembase.cn/molecule-311545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(butan-2-yloxy)-3-chlorobenzaldehyde
IUPAC Traditional name
3-chloro-4-(sec-butoxy)benzaldehyde
Synonyms
4-sec-butoxy-3-chlorobenzaldehyde
CAS Number
339546-96-2
MDL Number
MFCD02629660

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.428027  LogD (pH = 7.4) 3.428027 
Log P 3.428027  Molar Refractivity 57.6014 cm3
Polarizability 22.156702 Å3 Polar Surface Area 26.3 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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