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MFCD04039119 molecular structure
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methyl 2-(2-formylphenyl)benzoate

ChemBase ID: 91716
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

SMILES:
O=Cc1ccccc1c1ccccc1C(=O)OC
Canonical SMILES:
COC(=O)c1ccccc1c1ccccc1C=O
InChI:
InChI=1S/C15H12O3/c1-18-15(17)14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-16/h2-10H,1H3
InChIKey:
RGAKSWUMKFLWCI-UHFFFAOYSA-N

Cite this record

CBID:91716 http://www.chembase.cn/molecule-91716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2-formylphenyl)benzoate
IUPAC Traditional name
methyl 2-(2-formylphenyl)benzoate
Synonyms
Methyl 2'-formyl[1,1'-biphenyl]-2-carboxylate
MDL Number
MFCD04039119
PubChem SID
162078415
PubChem CID
329746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7526 external link Add to cart Please log in.
Data Source Data ID
PubChem 329746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3364506  LogD (pH = 7.4) 3.3364506 
Log P 3.3364506  Molar Refractivity 69.8035 cm3
Polarizability 27.613405 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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