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5785-70-6 molecular structure
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{4-[2-(formyloxy)ethyl]-2-nitrophenyl}boronic acid

ChemBase ID: 298280
Molecular Formular: C9H10BNO6
Molecular Mass: 238.9898
Monoisotopic Mass: 239.06011745
SMILES and InChIs

SMILES:
B(c1ccc(cc1[N+](=O)[O-])CCOC=O)(O)O
Canonical SMILES:
O=COCCc1ccc(c(c1)[N+](=O)[O-])B(O)O
InChI:
InChI=1S/C9H10BNO6/c12-6-17-4-3-7-1-2-8(10(13)14)9(5-7)11(15)16/h1-2,5-6,13-14H,3-4H2
InChIKey:
CHKRVBSHOMGHCP-UHFFFAOYSA-N

Cite this record

CBID:298280 http://www.chembase.cn/molecule-298280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[2-(formyloxy)ethyl]-2-nitrophenyl}boronic acid
IUPAC Traditional name
4-[2-(formyloxy)ethyl]-2-nitrophenylboronic acid
Synonyms
Ethyl 4-borono-3-nitrobenzoate
4-Ethoxycarbonyl-2-nitrobenzeneboronic acid
4-乙氧基羰基-2-硝基苯硼酸
CAS Number
5785-70-6
MDL Number
MFCD02179460
PubChem SID
180683811
PubChem CID
73995451

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.817615  H Acceptors
H Donor LogD (pH = 5.5) 1.3354262 
LogD (pH = 7.4) 1.1973861  Log P 1.3375 
Molar Refractivity 53.1559 cm3 Polarizability 21.829062 Å3
Polar Surface Area 109.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-118°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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