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443872-86-4 molecular structure
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(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal

ChemBase ID: 307196
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
c1(/C=C(/C=O)\C)c(ccc(c1)Cl)O
Canonical SMILES:
C/C(=C\c1cc(Cl)ccc1O)/C=O
InChI:
InChI=1S/C10H9ClO2/c1-7(6-12)4-8-5-9(11)2-3-10(8)13/h2-6,13H,1H3/b7-4+
InChIKey:
BHOJOPIJARRCBE-QPJJXVBHSA-N

Cite this record

CBID:307196 http://www.chembase.cn/molecule-307196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal
IUPAC Traditional name
(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal
Synonyms
(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylacrylaldehyde
CAS Number
443872-86-4
MDL Number
MFCD02628428

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) 2.6728315  LogD (pH = 7.4) 2.623411 
Log P 2.6734998  Molar Refractivity 53.2773 cm3
Polarizability 20.068491 Å3 Polar Surface Area 37.3 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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