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1196147-40-6 molecular structure
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methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate

ChemBase ID: 813847
Molecular Formular: C9H8F2O3
Molecular Mass: 202.1548264
Monoisotopic Mass: 202.04415056
SMILES and InChIs

SMILES:
O(C(=O)C(c1ccc(cc1)O)(F)F)C
Canonical SMILES:
COC(=O)C(c1ccc(cc1)O)(F)F
InChI:
InChI=1S/C9H8F2O3/c1-14-8(13)9(10,11)6-2-4-7(12)5-3-6/h2-5,12H,1H3
InChIKey:
QCKFOQGZSMPWON-UHFFFAOYSA-N

Cite this record

CBID:813847 http://www.chembase.cn/molecule-813847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate
IUPAC Traditional name
methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate
Synonyms
methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate
CAS Number
1196147-40-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35947 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35947 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.417093  H Acceptors
H Donor LogD (pH = 5.5) 2.221279 
LogD (pH = 7.4) 2.2172005  Log P 2.2213314 
Molar Refractivity 44.2344 cm3 Polarizability 16.85475 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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