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850568-33-1 molecular structure
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2-methylpropane; [4-(1-isocyanatoethyl)phenyl]boronic acid

ChemBase ID: 298284
Molecular Formular: C13H20BNO3
Molecular Mass: 249.1138
Monoisotopic Mass: 249.15362391
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(C)N=C=O)(O)O.CC(C)C
Canonical SMILES:
OB(c1ccc(cc1)C(N=C=O)C)O.CC(C)C
InChI:
InChI=1S/C9H10BNO3.C4H10/c1-7(11-6-12)8-2-4-9(5-3-8)10(13)14;1-4(2)3/h2-5,7,13-14H,1H3;4H,1-3H3
InChIKey:
OENZRDYGAHEIJF-UHFFFAOYSA-N

Cite this record

CBID:298284 http://www.chembase.cn/molecule-298284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropane; [4-(1-isocyanatoethyl)phenyl]boronic acid
IUPAC Traditional name
4-(1-isocyanatoethyl)phenylboronic acid; isobutane
Synonyms
4-(Diisopropylaminocarbonyl)phenylboronic acid
4-(Diisopropylcarbamoyl)benzeneboronic acid
4-(二乙丙基氨甲酰基)苯硼酸
CAS Number
850568-33-1
MDL Number
MFCD06659884
PubChem SID
180683815
PubChem CID
73995454

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746777  H Acceptors
H Donor LogD (pH = 5.5) 1.5687554 
LogD (pH = 7.4) 1.5499854  Log P 1.569 
Molar Refractivity 46.9151 cm3 Polarizability 19.557713 Å3
Polar Surface Area 69.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-234°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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