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50868-68-3 molecular structure
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(2E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid

ChemBase ID: 234938
Molecular Formular: C7H5BrO2S
Molecular Mass: 233.0824
Monoisotopic Mass: 231.9193624
SMILES and InChIs

SMILES:
s1c(ccc1/C=C/C(=O)O)Br
Canonical SMILES:
OC(=O)/C=C/c1ccc(s1)Br
InChI:
InChI=1S/C7H5BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKey:
UNAWXLDSXIIUFC-DUXPYHPUSA-N

Cite this record

CBID:234938 http://www.chembase.cn/molecule-234938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(5-bromothiophen-2-yl)prop-2-enoic acid
Synonyms
(2E)-3-(5-bromothien-2-yl)acrylic acid
CAS Number
50868-68-3
MDL Number
MFCD03002751
PubChem SID
164290848
PubChem CID
2059999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10021 external link Add to cart Please log in.
Data Source Data ID
PubChem 2059999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.811082  H Acceptors
H Donor LogD (pH = 5.5) 0.35247332 
LogD (pH = 7.4) -0.5094505  Log P 2.9837162 
Molar Refractivity 46.7325 cm3 Polarizability 17.915625 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Hydrophobicity(logP)
2.79 expand Show data source
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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