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

ChemBase ID: 69370
Molecular Formular: C8H10BNO3
Molecular Mass: 178.9809
Monoisotopic Mass: 179.07537359
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(=O)NC)B(O)O
Canonical SMILES:
CNC(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey:
UWKSYZHFTGONHY-UHFFFAOYSA-N

Cite this record

CBID:69370 http://www.chembase.cn/molecule-69370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(methylcarbamoyl)phenylboronic acid
Synonyms
4-(Methylcarbamoyl)benzeneboronic acid
4-(N-Methylaminocarbonyl)phenylboronic acid
CAS Number
121177-82-0
MDL Number
MFCD03788427
PubChem SID
162035096
PubChem CID
2773526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.598933  H Acceptors
H Donor LogD (pH = 5.5) 0.5370561 
LogD (pH = 7.4) 0.5109044  Log P 0.5374 
Molar Refractivity 44.5786 cm3 Polarizability 18.223175 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-220°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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