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123418-69-9 molecular structure
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5-bromo-4-chlorothiophene-2-carboxylic acid

ChemBase ID: 294898
Molecular Formular: C5H2BrClO2S
Molecular Mass: 241.49018
Monoisotopic Mass: 239.86473998
SMILES and InChIs

SMILES:
O=C(c1cc(Cl)c(Br)s1)O
Canonical SMILES:
OC(=O)c1cc(c(s1)Br)Cl
InChI:
InChI=1S/C5H2BrClO2S/c6-4-2(7)1-3(10-4)5(8)9/h1H,(H,8,9)
InChIKey:
KDAAIEHVVGYWRT-UHFFFAOYSA-N

Cite this record

CBID:294898 http://www.chembase.cn/molecule-294898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chlorothiophene-2-carboxylic acid
IUPAC Traditional name
5-bromo-4-chlorothiophene-2-carboxylic acid
Synonyms
5-Bromo-4-chlorothiophene-2-carboxylic acid
CAS Number
123418-69-9
MDL Number
MFCD08694669
PubChem SID
180680429
PubChem CID
16639170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD248907 Please log in.
Data Source Data ID
PubChem 16639170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2976935  H Acceptors
H Donor LogD (pH = 5.5) 0.8974597 
LogD (pH = 7.4) -0.34408492  Log P 3.0825033 
Molar Refractivity 41.7916 cm3 Polarizability 16.583452 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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