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222180-23-6 molecular structure
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4-(3-formylphenyl)benzoic acid

ChemBase ID: 91611
Molecular Formular: C14H10O3
Molecular Mass: 226.2274
Monoisotopic Mass: 226.06299418
SMILES and InChIs

SMILES:
OC(=O)c1ccc(cc1)c1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H10O3/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(16)17/h1-9H,(H,16,17)
InChIKey:
ZIJAWDBNCZHVRY-UHFFFAOYSA-N

Cite this record

CBID:91611 http://www.chembase.cn/molecule-91611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-formylphenyl)benzoic acid
IUPAC Traditional name
4-(3-formylphenyl)benzoic acid
Synonyms
3'-Formyl-[1,1'-biphenyl]-4-carboxylic acid
3'-formyl(1,1'-biphenyl)-4-carboxylic acid
CAS Number
222180-23-6
MDL Number
MFCD04039069
PubChem SID
162078310
PubChem CID
2794720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0680957  H Acceptors
H Donor LogD (pH = 5.5) 1.5463326 
LogD (pH = 7.4) -0.1281631  Log P 2.9905565 
Molar Refractivity 65.0344 cm3 Polarizability 25.498638 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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