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40133-13-9 molecular structure
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5-(4-bromophenyl)thiophene-2-carboxylic acid

ChemBase ID: 123761
Molecular Formular: C11H7BrO2S
Molecular Mass: 283.14108
Monoisotopic Mass: 281.93501246
SMILES and InChIs

SMILES:
s1c(ccc1c1ccc(cc1)Br)C(=O)O
Canonical SMILES:
Brc1ccc(cc1)c1ccc(s1)C(=O)O
InChI:
InChI=1S/C11H7BrO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey:
VZLAAWUSRTYBGI-UHFFFAOYSA-N

Cite this record

CBID:123761 http://www.chembase.cn/molecule-123761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenyl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(4-bromophenyl)thiophene-2-carboxylic acid
Synonyms
5-(4-bromophenyl)thiophene-2-carboxylic acid
CAS Number
40133-13-9
MDL Number
MFCD07375953
PubChem SID
162218114
PubChem CID
12323208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12323208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3488493  H Acceptors
H Donor LogD (pH = 5.5) 1.8199925 
LogD (pH = 7.4) 0.54110754  Log P 3.9563942 
Molar Refractivity 62.7472 cm3 Polarizability 25.059408 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.618 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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