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174623-07-5 molecular structure
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4-(5-formylthiophen-2-yl)benzoic acid

ChemBase ID: 90737
Molecular Formular: C12H8O3S
Molecular Mass: 232.25512
Monoisotopic Mass: 232.01941512
SMILES and InChIs

SMILES:
OC(=O)c1ccc(cc1)c1ccc(s1)C=O
Canonical SMILES:
O=Cc1ccc(s1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H8O3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)
InChIKey:
NRGPPHJDPPKYKN-UHFFFAOYSA-N

Cite this record

CBID:90737 http://www.chembase.cn/molecule-90737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-formylthiophen-2-yl)benzoic acid
IUPAC Traditional name
4-(5-formylthiophen-2-yl)benzoic acid
Synonyms
5-(4-Carboxyphenyl)thiophene-2-carboxaldehyde
4-(5-Formylthien-2-yl)benzoic acid
CAS Number
174623-07-5
PubChem SID
162077477
PubChem CID
4674813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61318 external link Add to cart Please log in.
Data Source Data ID
PubChem 4674813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9646754  H Acceptors
H Donor LogD (pH = 5.5) 1.3567194 
LogD (pH = 7.4) -0.27883556  Log P 2.9001439 
Molar Refractivity 61.7084 cm3 Polarizability 24.167934 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
280-288°C expand Show data source
Storage Warning
Harmful/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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