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122-27-0 molecular structure
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3-methylphenyl 2-phenylacetate

ChemBase ID: 110671
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
Cc1cc(OC(=O)Cc2ccccc2)ccc1
Canonical SMILES:
O=C(Oc1cccc(c1)C)Cc1ccccc1
InChI:
InChI=1S/C15H14O2/c1-12-6-5-9-14(10-12)17-15(16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKey:
LSWZGOVODYFNQO-UHFFFAOYSA-N

Cite this record

CBID:110671 http://www.chembase.cn/molecule-110671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylphenyl 2-phenylacetate
IUPAC Traditional name
3-methylphenyl 2-phenylacetate
Synonyms
m-CRESYL PHENYLACETATE
CAS Number
122-27-0
PubChem SID
162096161
PubChem CID
67146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215897 external link Add to cart Please log in.
Data Source Data ID
PubChem 67146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.928268  LogD (pH = 7.4) 3.928268 
Log P 3.928268  Molar Refractivity 66.9535 cm3
Polarizability 26.126759 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215897 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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