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871329-85-0 molecular structure
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{3-fluoro-5-[2-(formyloxy)ethyl]phenyl}boronic acid

ChemBase ID: 298160
Molecular Formular: C9H10BFO4
Molecular Mass: 211.9827032
Monoisotopic Mass: 212.06561742
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)F)CCOC=O)(O)O
Canonical SMILES:
O=COCCc1cc(F)cc(c1)B(O)O
InChI:
InChI=1S/C9H10BFO4/c11-9-4-7(1-2-15-6-12)3-8(5-9)10(13)14/h3-6,13-14H,1-2H2
InChIKey:
RQIZTOWXSGTYNU-UHFFFAOYSA-N

Cite this record

CBID:298160 http://www.chembase.cn/molecule-298160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-fluoro-5-[2-(formyloxy)ethyl]phenyl}boronic acid
IUPAC Traditional name
3-fluoro-5-[2-(formyloxy)ethyl]phenylboronic acid
Synonyms
Ethyl 3-borono-5-fluorobenzoate
3-Fluoro-5-ethoxycarbonylbenzeneboronic acid
3-氟-5-乙氧基羰基苯硼酸
CAS Number
871329-85-0
MDL Number
MFCD07363792
PubChem SID
180683691
PubChem CID
73995359

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.573223  H Acceptors
H Donor LogD (pH = 5.5) 1.5230353 
LogD (pH = 7.4) 1.49534  Log P 1.5234 
Molar Refractivity 47.0518 cm3 Polarizability 19.584871 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-150°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
26-37-60 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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