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136099-65-5 molecular structure
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(5-methyl-1-benzothiophen-2-yl)boronic acid

ChemBase ID: 77199
Molecular Formular: C9H9BO2S
Molecular Mass: 192.04256
Monoisotopic Mass: 192.04163093
SMILES and InChIs

SMILES:
s1c(cc2cc(ccc12)C)B(O)O
Canonical SMILES:
Cc1ccc2c(c1)cc(s2)B(O)O
InChI:
InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKey:
DHNHZPQPQAINDI-UHFFFAOYSA-N

Cite this record

CBID:77199 http://www.chembase.cn/molecule-77199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-1-benzothiophen-2-yl)boronic acid
IUPAC Traditional name
5-methyl-1-benzothiophen-2-ylboronic acid
Synonyms
5-methylbenzo[b]thiophene-2-boronic acid
2-Borono-5-methylbenzo[b]thiophene
5-Methylbenzo[b]thiophene-2-boronic acid 97%
CAS Number
136099-65-5
MDL Number
MFCD06200866
PubChem SID
162042072
PubChem CID
2794641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9166884  H Acceptors
H Donor LogD (pH = 5.5) 2.7756484 
LogD (pH = 7.4) 2.662394  Log P 2.7773 
Molar Refractivity 48.1447 cm3 Polarizability 21.481428 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
192°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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