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874219-38-2 molecular structure
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{3-fluoro-5-[(N-methylformamido)methyl]phenyl}boronic acid

ChemBase ID: 298414
Molecular Formular: C9H11BFNO3
Molecular Mass: 210.9979432
Monoisotopic Mass: 211.08160184
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)F)CN(C)C=O)(O)O
Canonical SMILES:
O=CN(Cc1cc(F)cc(c1)B(O)O)C
InChI:
InChI=1S/C9H11BFNO3/c1-12(6-13)5-7-2-8(10(14)15)4-9(11)3-7/h2-4,6,14-15H,5H2,1H3
InChIKey:
IISHERONTYHFNM-UHFFFAOYSA-N

Cite this record

CBID:298414 http://www.chembase.cn/molecule-298414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-fluoro-5-[(N-methylformamido)methyl]phenyl}boronic acid
IUPAC Traditional name
3-fluoro-5-[(N-methylformamido)methyl]phenylboronic acid
Synonyms
5-Ethylcarbamoyl-3-fluorobenzeneboronic acid
5-乙基氨甲酰基-3-氟苯硼酸
CAS Number
874219-38-2
MDL Number
MFCD08235055
PubChem SID
180683945
PubChem CID
73995570

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.563915  H Acceptors
H Donor LogD (pH = 5.5) 0.8678273 
LogD (pH = 7.4) 0.8395517  Log P 0.8682 
Molar Refractivity 49.1433 cm3 Polarizability 19.997072 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
288-290°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
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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