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312510-61-5 molecular structure
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2-bromo-6-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]phenol

ChemBase ID: 311775
Molecular Formular: C11H12BrNO4
Molecular Mass: 302.12128
Monoisotopic Mass: 300.99496987
SMILES and InChIs

SMILES:
[N+](=O)(/C(=C/c1cc(c(c(c1)OCC)O)Br)/C)[O-]
Canonical SMILES:
CCOc1cc(cc(c1O)Br)/C=C(/[N+](=O)[O-])\C
InChI:
InChI=1S/C11H12BrNO4/c1-3-17-10-6-8(4-7(2)13(15)16)5-9(12)11(10)14/h4-6,14H,3H2,1-2H3/b7-4+
InChIKey:
QBELTRFFIQGQOT-QPJJXVBHSA-N

Cite this record

CBID:311775 http://www.chembase.cn/molecule-311775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]phenol
IUPAC Traditional name
2-bromo-6-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]phenol
Synonyms
2-bromo-6-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]phenol
CAS Number
312510-61-5
MDL Number
MFCD01461653

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) 2.8700593  LogD (pH = 7.4) 2.6707458 
Log P 2.8733113  Molar Refractivity 67.6787 cm3
Polarizability 25.504227 Å3 Polar Surface Area 72.6 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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