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874219-29-1 molecular structure
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[4-fluoro-3-(morpholine-4-carbonyl)phenyl]boronic acid

ChemBase ID: 97700
Molecular Formular: C11H13BFNO4
Molecular Mass: 253.0346232
Monoisotopic Mass: 253.09216652
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)F)C(=O)N1CCOCC1)(O)O
Canonical SMILES:
OB(c1ccc(c(c1)C(=O)N1CCOCC1)F)O
InChI:
InChI=1S/C11H13BFNO4/c13-10-2-1-8(12(16)17)7-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
InChIKey:
DLQOQRNXQBBPSO-UHFFFAOYSA-N

Cite this record

CBID:97700 http://www.chembase.cn/molecule-97700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-fluoro-3-(morpholine-4-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-fluoro-3-(morpholine-4-carbonyl)phenylboronic acid
Synonyms
(5-Borono-2-fluorophenyl)(morpholin-4-yl)methanone
4-Fluoro-3-(morpholin-4-ylcarbonyl)benzeneboronic acid 98%
4-Fluoro-3-(4-morpholinylcarbonyl)benzeneboronic acid
4-氟-3-(4-吗啉基羰基)苯硼酸
CAS Number
874219-29-1
MDL Number
MFCD08235048
PubChem SID
162084268
PubChem CID
44717532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.658951  H Acceptors
H Donor LogD (pH = 5.5) 0.58050054 
LogD (pH = 7.4) 0.5576353  Log P 0.5808 
Molar Refractivity 58.7662 cm3 Polarizability 23.48421 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-140°C expand Show data source
138-140°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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