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423736-20-3 molecular structure
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(2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 311369
Molecular Formular: C12H13BrO4
Molecular Mass: 301.13322
Monoisotopic Mass: 299.9997209
SMILES and InChIs

SMILES:
c1(c(cc(/C=C/C(=O)O)cc1OCC)Br)OC
Canonical SMILES:
CCOc1cc(/C=C/C(=O)O)cc(c1OC)Br
InChI:
InChI=1S/C12H13BrO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
InChIKey:
LTHUJDUHQIIGPP-SNAWJCMRSA-N

Cite this record

CBID:311369 http://www.chembase.cn/molecule-311369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoic acid
Synonyms
(2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)acrylic acid
CAS Number
423736-20-3
MDL Number
MFCD02212744

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) 0.61768115  LogD (pH = 7.4) -0.5082948 
Log P 2.9463043  Molar Refractivity 68.3577 cm3
Polarizability 25.97929 Å3 Polar Surface Area 55.76 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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