Home > Compound List > Compound details
26145-14-2 molecular structure
click picture or here to close

4-(4-bromophenyl)thiophene-2-carboxylic acid

ChemBase ID: 61470
Molecular Formular: C11H7BrO2S
Molecular Mass: 283.14108
Monoisotopic Mass: 281.93501246
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1csc(c1)C(=O)O)Br
Canonical SMILES:
Brc1ccc(cc1)c1csc(c1)C(=O)O
InChI:
InChI=1S/C11H7BrO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)
InChIKey:
PZHUPHYFDBYWCQ-UHFFFAOYSA-N

Cite this record

CBID:61470 http://www.chembase.cn/molecule-61470.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)thiophene-2-carboxylic acid
IUPAC Traditional name
4-(4-bromophenyl)thiophene-2-carboxylic acid
Synonyms
4-(4-Bromophenyl)thiophene-2-carboxylic acid
4-(4-Bromophenyl)thiophene-2-carboxylic acid
4-(4-溴苯基)噻吩-2-羧酸
CAS Number
26145-14-2
MDL Number
MFCD03407986
PubChem SID
162027211
PubChem CID
2757170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3316357  H Acceptors
H Donor LogD (pH = 5.5) 1.806896 
LogD (pH = 7.4) 0.5404824  Log P 3.9596882 
Molar Refractivity 62.9631 cm3 Polarizability 25.053064 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238-242 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H413 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H7BrO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686913 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle