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98437-24-2 molecular structure
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(1-benzofuran-2-yl)boronic acid

ChemBase ID: 10019
Molecular Formular: C8H7BO3
Molecular Mass: 161.95038
Monoisotopic Mass: 162.04882448
SMILES and InChIs

SMILES:
o1c(cc2ccccc12)B(O)O
Canonical SMILES:
OB(c1cc2c(o1)cccc2)O
InChI:
InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey:
PKRRNTJIHGOMRC-UHFFFAOYSA-N

Cite this record

CBID:10019 http://www.chembase.cn/molecule-10019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzofuran-2-yl)boronic acid
IUPAC Traditional name
1-benzofuran-2-ylboronic acid
Synonyms
Benzo[b]furan-2-boronic acid
1-Benzofuran-2-boronic acid
2-Boronobenzo[b]furan
2-Benzofuranboronic acid
Benzofuran-2-ylboronic acid
2-Benzofuranylboronic acid
Benzofuran-2-boronic acid
Benzo[b]furan-2-boronic acid
2-苯并呋喃硼酸
苯并呋喃-2-硼酸
苯并[b]呋喃-2-硼酸
CAS Number
98437-24-2
87199-14-2
MDL Number
MFCD00236019
Beilstein Number
1637889
PubChem SID
24873312
160973326
PubChem CID
2776266

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.534756  H Acceptors
H Donor LogD (pH = 5.5) 1.8573309 
LogD (pH = 7.4) 1.6229359  Log P 1.8613 
Molar Refractivity 38.6979 cm3 Polarizability 17.920994 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116 °C(lit.) expand Show data source
196-198°C expand Show data source
ca 197°C(dec) expand Show data source
Storage Warning
IRRITANT, MOISTURE SENSITIVE expand Show data source
Irritant/Moisture Sensitive/Keep Cold/Store under Argon 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
98% expand Show data source
Empirical Formula (Hill Notation)
C8H7BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 499943 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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