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162607-20-7 molecular structure
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(5-methylthiophen-2-yl)boronic acid

ChemBase ID: 8384
Molecular Formular: C5H7BO2S
Molecular Mass: 141.98388
Monoisotopic Mass: 142.02598086
SMILES and InChIs

SMILES:
c1(ccc(s1)C)B(O)O
Canonical SMILES:
OB(c1ccc(s1)C)O
InChI:
InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
InChIKey:
NRIYPIBRPGAWDD-UHFFFAOYSA-N

Cite this record

CBID:8384 http://www.chembase.cn/molecule-8384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methylthiophen-2-yl)boronic acid
IUPAC Traditional name
5-methylthiophen-2-ylboronic acid
Synonyms
(5-methyl-2-thienyl)boronic acid
(5-Methylthien-2-yl)boronic acid
(5-Methylthiophen-2-yl)dihydroxyborane
2-Methylthienyl-5-boronic acid
2-Methylthiophene-5-boronic acid
5-Methyl-2-thiopheneboronic acid
5-Methyl-2-thienylboronic acid
5-Methylthiophene-2-boronic acid
5-Methylthiophene-2-boronic acid
5-甲基-2-噻吩硼酸
5-甲基-2-噻吩基硼酸
5-甲基噻酚-2-硼酸
CAS Number
162607-20-7
EC Number
000-000-0
MDL Number
MFCD01318166
Beilstein Number
7019569
PubChem SID
24873614
160971691
PubChem CID
2734374

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.117793  H Acceptors
H Donor LogD (pH = 5.5) 1.8530599 
LogD (pH = 7.4) 1.7783521  Log P 1.8541 
Molar Refractivity 31.9255 cm3 Polarizability 13.985137 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161.5-166.5 °C(lit.) expand Show data source
ca 160°C dec. expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, KEEP COLD 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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H7BO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 512192 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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