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111860-00-5 molecular structure
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2-bromo-5-methyl-1-benzothiophene

ChemBase ID: 101771
Molecular Formular: C9H7BrS
Molecular Mass: 227.12088
Monoisotopic Mass: 225.94518322
SMILES and InChIs

SMILES:
c1(sc2c(c1)cc(cc2)C)Br
Canonical SMILES:
Cc1ccc2c(c1)cc(s2)Br
InChI:
InChI=1S/C9H7BrS/c1-6-2-3-8-7(4-6)5-9(10)11-8/h2-5H,1H3
InChIKey:
HZPBPLLBZYSGBI-UHFFFAOYSA-N

Cite this record

CBID:101771 http://www.chembase.cn/molecule-101771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methyl-1-benzothiophene
IUPAC Traditional name
2-bromo-5-methyl-1-benzothiophene
Synonyms
2-bromo-5-methyl-1-benzothiophene
CAS Number
111860-00-5
MDL Number
MFCD05865140
PubChem SID
162089551
PubChem CID
2794769

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2974405  LogD (pH = 7.4) 4.2974405 
Log P 4.2974405  Molar Refractivity 51.222 cm3
Polarizability 20.990074 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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