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87199-18-6 molecular structure
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(3-hydroxyphenyl)boronic acid

ChemBase ID: 10578
Molecular Formular: C6H7BO3
Molecular Mass: 137.92898
Monoisotopic Mass: 138.04882448
SMILES and InChIs

SMILES:
c1cc(cc(c1)B(O)O)O
Canonical SMILES:
Oc1cccc(c1)B(O)O
InChI:
InChI=1S/C6H7BO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8-10H
InChIKey:
WFWQWTPAPNEOFE-UHFFFAOYSA-N

Cite this record

CBID:10578 http://www.chembase.cn/molecule-10578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-hydroxyphenyl)boronic acid
IUPAC Traditional name
3-hydroxyphenylboronic acid
Synonyms
3-Hydroxybenzeneboronic acid
3-Hydroxybenzeneboronic acid
m-Hydroxybenzeneboronic acid
3-Hydroxyphenylboronic acid
3-Boronophenol
3-Hydroxyphenylboronic acid
3-Hydroxybenzeneboronic acid
(3-hydroxyphenyl)boronic acid
3-Hydroxyphenylboronic acid
3-羟基苯硼酸
CAS Number
87199-18-6
MDL Number
MFCD01074603
Beilstein Number
3240771
PubChem SID
160973885
24874382
PubChem CID
2734359

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.45763  H Acceptors
H Donor LogD (pH = 5.5) 1.3549235 
LogD (pH = 7.4) 1.3186502  Log P 1.3554 
Molar Refractivity 32.5844 cm3 Polarizability 14.144127 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208-210°C expand Show data source
210-213 °C (dec.)(lit.) expand Show data source
211 - 212°C expand Show data source
Hydrophobicity(logP)
0.928 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
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
HOC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523968 external link
Packaging
1, 10 g in glass bottle
Footnote
Contains varying amounts of anhydride

REFERENCES

REFERENCES

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PATENTS

PATENTS

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