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874219-39-3 molecular structure
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[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid

ChemBase ID: 97972
Molecular Formular: C9H11BFNO3
Molecular Mass: 210.9979432
Monoisotopic Mass: 211.08160184
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)C(=O)N(C)C)F)(O)O
Canonical SMILES:
Fc1cc(cc(c1)C(=O)N(C)C)B(O)O
InChI:
InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
InChIKey:
PSLVFPXQNCQCCY-UHFFFAOYSA-N

Cite this record

CBID:97972 http://www.chembase.cn/molecule-97972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
IUPAC Traditional name
3-(dimethylcarbamoyl)-5-fluorophenylboronic acid
Synonyms
3-Borono-N,N-dimethyl-5-fluorobenzamide
3-(Dimethylcarbamoyl)-5-fluorobenzeneboronic acid 98%
CAS Number
874219-39-3
MDL Number
MFCD08235056
PubChem SID
162084449
PubChem CID
44717543

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44717543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.443918  H Acceptors
H Donor LogD (pH = 5.5) 0.92290866 
LogD (pH = 7.4) 0.8860159  Log P 0.9234 
Molar Refractivity 49.6917 cm3 Polarizability 19.795961 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
111-113°C expand Show data source
Storage Warning
Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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