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100538-35-0 molecular structure
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2-(3-formylphenyl)benzoic acid

ChemBase ID: 91609
Molecular Formular: C14H10O3
Molecular Mass: 226.2274
Monoisotopic Mass: 226.06299418
SMILES and InChIs

SMILES:
OC(=O)c1c(cccc1)c1cccc(c1)C=O
Canonical SMILES:
O=Cc1cccc(c1)c1ccccc1C(=O)O
InChI:
InChI=1S/C14H10O3/c15-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(16)17/h1-9H,(H,16,17)
InChIKey:
ZNULJIUYCWDSRX-UHFFFAOYSA-N

Cite this record

CBID:91609 http://www.chembase.cn/molecule-91609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-formylphenyl)benzoic acid
IUPAC Traditional name
2-(3-formylphenyl)benzoic acid
Synonyms
3'-Formyl-[1,1'-biphenyl]-2-carboxylic acid
3'-formyl[1,1'-biphenyl]-2-carboxylic acid
CAS Number
100538-35-0
MDL Number
MFCD04039067
PubChem SID
162078308
PubChem CID
4321320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4321320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6766424  H Acceptors
H Donor LogD (pH = 5.5) 1.169186 
LogD (pH = 7.4) -0.32417673  Log P 2.9905565 
Molar Refractivity 65.0344 cm3 Polarizability 25.502892 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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