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72899-51-5 molecular structure
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4-bromothiophene-3-carbonyl chloride

ChemBase ID: 77761
Molecular Formular: C5H2BrClOS
Molecular Mass: 225.49078
Monoisotopic Mass: 223.86982536
SMILES and InChIs

SMILES:
s1cc(c(c1)Br)C(=O)Cl
Canonical SMILES:
ClC(=O)c1cscc1Br
InChI:
InChI=1S/C5H2BrClOS/c6-4-2-9-1-3(4)5(7)8/h1-2H
InChIKey:
RAEMKVHFZZHQSI-UHFFFAOYSA-N

Cite this record

CBID:77761 http://www.chembase.cn/molecule-77761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromothiophene-3-carbonyl chloride
IUPAC Traditional name
4-bromothiophene-3-carbonyl chloride
Synonyms
4-Bromothiophene-3-carbonyl chloride 97%
CAS Number
72899-51-5
MDL Number
MFCD08060080
PubChem SID
162042630
PubChem CID
605714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15958 external link Add to cart Please log in.
Data Source Data ID
PubChem 605714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.713353  LogD (pH = 7.4) 2.713353 
Log P 2.713353  Molar Refractivity 41.9013 cm3
Polarizability 15.92571 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
67.5-69°C expand Show data source
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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