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443291-07-4 molecular structure
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3-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde

ChemBase ID: 311798
Molecular Formular: C10H7ClO2
Molecular Mass: 194.61438
Monoisotopic Mass: 194.01345714
SMILES and InChIs

SMILES:
C(#C)COc1c(cc(C=O)cc1)Cl
Canonical SMILES:
C#CCOc1ccc(cc1Cl)C=O
InChI:
InChI=1S/C10H7ClO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2
InChIKey:
UYCJAUZZEFTKHS-UHFFFAOYSA-N

Cite this record

CBID:311798 http://www.chembase.cn/molecule-311798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde
IUPAC Traditional name
3-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde
Synonyms
3-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde
CAS Number
443291-07-4
MDL Number
MFCD03031766

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3602047  LogD (pH = 7.4) 2.3602047 
Log P 2.3602047  Molar Refractivity 51.4902 cm3
Polarizability 19.232565 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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