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162104013 molecular structure
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diphenylcycloprop-2-ene-1-carboxylic acid

ChemBase ID: 71761
Molecular Formular: C16H12O2
Molecular Mass: 236.26528
Monoisotopic Mass: 236.08372962
SMILES and InChIs

SMILES:
C1(=C(C1C(=O)O)c1ccccc1)c1ccccc1
Canonical SMILES:
OC(=O)C1C(=C1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H12O2/c17-16(18)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,15H,(H,17,18)
InChIKey:
LRFRUFJNOGIAFA-UHFFFAOYSA-N

Cite this record

CBID:71761 http://www.chembase.cn/molecule-71761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenylcycloprop-2-ene-1-carboxylic acid
IUPAC Traditional name
diphenylcycloprop-2-ene-1-carboxylic acid
Synonyms
2,3-Diphenylcycloprop-2-ene-1-carboxylic acid
PubChem SID
162104013
PubChem CID
347383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077384 external link Add to cart Please log in.
Data Source Data ID
PubChem 347383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3024426  H Acceptors
H Donor LogD (pH = 5.5) 2.0040689 
LogD (pH = 7.4) 0.2651123  Log P 3.226326 
Molar Refractivity 69.9135 cm3 Polarizability 26.985167 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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