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881190-53-0 molecular structure
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(3,4-difluoro-5-methoxyphenyl)methyl acetate

ChemBase ID: 812295
Molecular Formular: C10H10F2O3
Molecular Mass: 216.1814064
Monoisotopic Mass: 216.05980062
SMILES and InChIs

SMILES:
CC(=O)OCc1cc(c(c(c1)F)F)OC
Canonical SMILES:
COc1cc(COC(=O)C)cc(c1F)F
InChI:
InChI=1S/C10H10F2O3/c1-6(13)15-5-7-3-8(11)10(12)9(4-7)14-2/h3-4H,5H2,1-2H3
InChIKey:
RODVJJIFPUESCM-UHFFFAOYSA-N

Cite this record

CBID:812295 http://www.chembase.cn/molecule-812295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-difluoro-5-methoxyphenyl)methyl acetate
IUPAC Traditional name
(3,4-difluoro-5-methoxyphenyl)methyl acetate
Synonyms
4,5-DIFLUORO-3-METHOXYBENZYL ACETIC ACID
CAS Number
881190-53-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32194 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32194 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.774754  LogD (pH = 7.4) 1.774754 
Log P 1.774754  Molar Refractivity 48.9214 cm3
Polarizability 18.66403 Å3 Polar Surface Area 35.53 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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