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679-69-6 molecular structure
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1,2-dichloro-1,1,2-trifluoro-4-iodobutane

ChemBase ID: 97620
Molecular Formular: C4H4Cl2F3I
Molecular Mass: 306.8802396
Monoisotopic Mass: 305.86868815
SMILES and InChIs

SMILES:
ClC(C(F)(CCI)Cl)(F)F
Canonical SMILES:
ICCC(C(Cl)(F)F)(Cl)F
InChI:
InChI=1S/C4H4Cl2F3I/c5-3(7,1-2-10)4(6,8)9/h1-2H2
InChIKey:
UKUOPLZDHNKUBO-UHFFFAOYSA-N

Cite this record

CBID:97620 http://www.chembase.cn/molecule-97620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dichloro-1,1,2-trifluoro-4-iodobutane
IUPAC Traditional name
1,2-dichloro-1,1,2-trifluoro-4-iodobutane
Synonyms
1,2-Dichloro-1,1,2-trifluoro-4-iodobutane
CAS Number
679-69-6
MDL Number
MFCD00042242
PubChem SID
162084216
PubChem CID
4712671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4712671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.017944  LogD (pH = 7.4) 4.017944 
Log P 4.017944  Molar Refractivity 43.8677 cm3
Polarizability 17.162899 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
65°C/25mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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