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121177-82-0 molecular structure
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[4-(formamidomethyl)phenyl]boronic acid

ChemBase ID: 298344
Molecular Formular: C8H10BNO3
Molecular Mass: 178.9809
Monoisotopic Mass: 179.07537359
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CNC=O)(O)O
Canonical SMILES:
OB(c1ccc(cc1)CNC=O)O
InChI:
InChI=1S/C8H10BNO3/c11-6-10-5-7-1-3-8(4-2-7)9(12)13/h1-4,6,12-13H,5H2,(H,10,11)
InChIKey:
QCAYRGQLKMDJRQ-UHFFFAOYSA-N

Cite this record

CBID:298344 http://www.chembase.cn/molecule-298344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(formamidomethyl)phenyl]boronic acid
IUPAC Traditional name
4-(formamidomethyl)phenylboronic acid
Synonyms
4-(Methylaminocarbonyl)phenylboronic acid
4-(Methylcarbamoyl)benzeneboronic acid
4-(甲基氨甲酰基)苯硼酸
CAS Number
121177-82-0
MDL Number
MFCD03788427
PubChem SID
180683875
PubChem CID
73995513

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.48195666  LogD (pH = 7.4) 0.4632882 
Log P 0.4822  Molar Refractivity 44.0302 cm3
Polarizability 18.431366 Å3 Polar Surface Area 69.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.749182  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-168°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
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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