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222180-19-0 molecular structure
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3-(3-formylphenyl)benzoic acid

ChemBase ID: 91610
Molecular Formular: C14H10O3
Molecular Mass: 226.2274
Monoisotopic Mass: 226.06299418
SMILES and InChIs

SMILES:
O=Cc1cc(ccc1)c1cc(ccc1)C(=O)O
Canonical SMILES:
O=Cc1cccc(c1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C14H10O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-9H,(H,16,17)
InChIKey:
QOCUSJPHQSKJJR-UHFFFAOYSA-N

Cite this record

CBID:91610 http://www.chembase.cn/molecule-91610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-formylphenyl)benzoic acid
IUPAC Traditional name
3-(3-formylphenyl)benzoic acid
Synonyms
3'-formyl(1,1'-biphenyl)-3-carboxylic acid
3'-Formyl-[1,1'-biphenyl]-3-carboxylic acid
CAS Number
222180-19-0
MDL Number
MFCD04039068
PubChem SID
162078309
PubChem CID
2794721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9983246  H Acceptors
H Donor LogD (pH = 5.5) 1.4794661 
LogD (pH = 7.4) -0.16947378  Log P 2.9905565 
Molar Refractivity 65.0344 cm3 Polarizability 25.497942 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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