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359618-41-0 molecular structure
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4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid

ChemBase ID: 311469
Molecular Formular: C13H8ClNO5
Molecular Mass: 293.65932
Monoisotopic Mass: 293.00910004
SMILES and InChIs

SMILES:
c1(c2cc(C(=O)O)ccc2Cl)oc(/C=C/[N+](=O)[O-])cc1
Canonical SMILES:
[O-][N+](=O)/C=C/c1ccc(o1)c1cc(ccc1Cl)C(=O)O
InChI:
InChI=1S/C13H8ClNO5/c14-11-3-1-8(13(16)17)7-10(11)12-4-2-9(20-12)5-6-15(18)19/h1-7H,(H,16,17)/b6-5+
InChIKey:
GMZKANLQMXHBDG-AATRIKPKSA-N

Cite this record

CBID:311469 http://www.chembase.cn/molecule-311469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid
IUPAC Traditional name
4-chloro-3-{5-[(E)-2-nitroethenyl]furan-2-yl}benzoic acid
Synonyms
4-chloro-3-{5-[(E)-2-nitrovinyl]-2-furyl}benzoic acid
CAS Number
359618-41-0
MDL Number
MFCD05863696

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) 1.4842783  LogD (pH = 7.4) -0.15210454 
Log P 3.0257487  Molar Refractivity 70.5097 cm3
Polarizability 27.84932 Å3 Polar Surface Area 93.58 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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