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151539-49-0 molecular structure
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(2E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 311352
Molecular Formular: C10H9BrO3
Molecular Mass: 257.08066
Monoisotopic Mass: 255.97350615
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(cc1)OC)Br)O
Canonical SMILES:
COc1ccc(cc1Br)/C=C/C(=O)O
InChI:
InChI=1S/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey:
VTHCKJFXUYPZAO-HWKANZROSA-N

Cite this record

CBID:311352 http://www.chembase.cn/molecule-311352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid
Synonyms
(2E)-3-(3-bromo-4-methoxyphenyl)acrylic acid
CAS Number
151539-49-0
MDL Number
MFCD01848832

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) 0.37987113  LogD (pH = 7.4) -0.7137551 
Log P 2.7471676  Molar Refractivity 57.1459 cm3
Polarizability 21.605312 Å3 Polar Surface Area 46.53 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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