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773873-95-3 molecular structure
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methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate

ChemBase ID: 65494
Molecular Formular: C9H6F2O4
Molecular Mass: 216.1383464
Monoisotopic Mass: 216.02341511
SMILES and InChIs

SMILES:
O1C(Oc2c1ccc(c2)C(=O)OC)(F)F
Canonical SMILES:
COC(=O)c1ccc2c(c1)OC(O2)(F)F
InChI:
InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
InChIKey:
MYEOSTSAKCEVAS-UHFFFAOYSA-N

Cite this record

CBID:65494 http://www.chembase.cn/molecule-65494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate
IUPAC Traditional name
methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
Synonyms
2,2-Difluoro-benzo[1,3]dioxole-5-carboxylic acid methyl ester
Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
CAS Number
773873-95-3
MDL Number
MFCD06203771
PubChem SID
162031233
PubChem CID
59129261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 59129261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9927006  LogD (pH = 7.4) 2.9927006 
Log P 2.9927006  Molar Refractivity 41.9201 cm3
Polarizability 16.99377 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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