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22237-12-3 molecular structure
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(3-amino-4-methylphenyl)boronic acid

ChemBase ID: 12382
Molecular Formular: C7H10BNO2
Molecular Mass: 150.9708
Monoisotopic Mass: 151.08045897
SMILES and InChIs

SMILES:
c1c(c(cc(c1)B(O)O)N)C
Canonical SMILES:
OB(c1ccc(c(c1)N)C)O
InChI:
InChI=1S/C7H10BNO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,9H2,1H3
InChIKey:
PLTGUDDQNWJILD-UHFFFAOYSA-N

Cite this record

CBID:12382 http://www.chembase.cn/molecule-12382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-amino-4-methylphenyl)boronic acid
IUPAC Traditional name
3-amino-4-methylphenylboronic acid
Synonyms
3-Amino-4-methylphenylboronic acid
3-Amino-4-methylbenzeneboronic acid
3-Amino-4-methylphenylboronic acid
3-Amino-p-tolylboronic acid
3-Amino-4-methylbenzeneboronic acid
3-氨基-4-甲基苯硼酸
CAS Number
22237-12-3
EC Number
000-000-0
MDL Number
MFCD01074640
PubChem SID
160975689
PubChem CID
2737803

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.887802  H Acceptors
H Donor LogD (pH = 5.5) 1.32197 
LogD (pH = 7.4) 1.3099535  Log P 1.3238 
Molar Refractivity 40.3451 cm3 Polarizability 16.43631 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 250°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
97% 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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