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84409-70-1 molecular structure
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(4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane

ChemBase ID: 296528
Molecular Formular: C7H12F2O2
Molecular Mass: 166.1657864
Monoisotopic Mass: 166.08053606
SMILES and InChIs

SMILES:
CC1(O[C@@H]([C@H](O1)CF)CF)C
Canonical SMILES:
FC[C@H]1OC(O[C@@H]1CF)(C)C
InChI:
InChI=1S/C7H12F2O2/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKey:
LFHJRQWZIPGXAM-PHDIDXHHSA-N

Cite this record

CBID:296528 http://www.chembase.cn/molecule-296528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane
IUPAC Traditional name
(4S,5S)-4,5-bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane
Synonyms
(+)-2,3-O-Isopropylidiene-1,4-difluoro-2,3-butanediol
(4S,5S)-(+)-4,5-Bis(fluoromethyl)-2,2-dimethyl-1,3-dioxolane
(4S,5S)-(+)-4,5-二(氟甲基)-2,2-二甲基-1,3-二恶茂烷
CAS Number
84409-70-1
MDL Number
MFCD01074597
PubChem SID
180682059
PubChem CID
7021495

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7021495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0152591  LogD (pH = 7.4) 1.0152591 
Log P 1.0152591  Molar Refractivity 35.3014 cm3
Polarizability 13.918366 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
90+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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