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306934-95-2 molecular structure
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(5-phenylthiophen-2-yl)boronic acid

ChemBase ID: 80575
Molecular Formular: C10H9BO2S
Molecular Mass: 204.05326
Monoisotopic Mass: 204.04163093
SMILES and InChIs

SMILES:
s1c(ccc1c1ccccc1)B(O)O
Canonical SMILES:
OB(c1ccc(s1)c1ccccc1)O
InChI:
InChI=1S/C10H9BO2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7,12-13H
InChIKey:
RBSMKSPHBJFXCJ-UHFFFAOYSA-N

Cite this record

CBID:80575 http://www.chembase.cn/molecule-80575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-phenylthiophen-2-yl)boronic acid
IUPAC Traditional name
5-phenylthiophen-2-ylboronic acid
Synonyms
2-Borono-5-phenylthiophene
(5-Boronothien-2-yl)benzene
5-Phenylthiophene-2-boronic acid
5-phenyl-2-thienylboronic acid
CAS Number
306934-95-2
MDL Number
MFCD01114643
PubChem SID
162067695
PubChem CID
2776315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.023342  H Acceptors
H Donor LogD (pH = 5.5) 2.6628075 
LogD (pH = 7.4) 2.5717683  Log P 2.6641 
Molar Refractivity 51.7895 cm3 Polarizability 23.165493 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
140°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
Purity
95% 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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