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428470-46-6 molecular structure
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3-(4-formyl-2-methoxyphenoxymethyl)benzoic acid

ChemBase ID: 311546
Molecular Formular: C16H14O5
Molecular Mass: 286.27936
Monoisotopic Mass: 286.08412355
SMILES and InChIs

SMILES:
C(=O)(c1cc(COc2c(cc(C=O)cc2)OC)ccc1)O
Canonical SMILES:
O=Cc1ccc(c(c1)OC)OCc1cccc(c1)C(=O)O
InChI:
InChI=1S/C16H14O5/c1-20-15-8-11(9-17)5-6-14(15)21-10-12-3-2-4-13(7-12)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKey:
YRPDZJMOWUSLSW-UHFFFAOYSA-N

Cite this record

CBID:311546 http://www.chembase.cn/molecule-311546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-formyl-2-methoxyphenoxymethyl)benzoic acid
IUPAC Traditional name
3-(4-formyl-2-methoxyphenoxymethyl)benzoic acid
Synonyms
3-[(4-formyl-2-methoxyphenoxy)methyl]benzoic acid
CAS Number
428470-46-6
MDL Number
MFCD02604874

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2610033  LogD (pH = 7.4) -0.3957367 
Log P 2.7524617  Molar Refractivity 77.4372 cm3
Polarizability 29.19491 Å3 Polar Surface Area 72.83 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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