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180516-87-4 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

ChemBase ID: 12392
Molecular Formular: C13H17BO4
Molecular Mass: 248.08268
Monoisotopic Mass: 248.12198942
SMILES and InChIs

SMILES:
c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey:
IYDKBQIEOBXLTP-UHFFFAOYSA-N

Cite this record

CBID:12392 http://www.chembase.cn/molecule-12392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Synonyms
4-Carboxyphenylboronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
4-Carboxybenzeneboronic acid, pinacol ester
4-Carboxylphenylboronic acid pinacol ester
4-Carboxylphenylboronic acid pinacol ester
4-Carboxybenzeneboronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸
4-羧基苯硼酸频哪醇酯
4-羧基苯硼酸频哪酯
CAS Number
180516-87-4
MDL Number
MFCD01863710
PubChem SID
24873696
160975699
PubChem CID
2734621

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5736194  H Acceptors
H Donor LogD (pH = 5.5) 1.4923793 
LogD (pH = 7.4) -0.030371195  Log P 3.4163 
Molar Refractivity 62.9693 cm3 Polarizability 26.329058 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
227-231°C expand Show data source
228-231 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H17BO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 513490 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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