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14737-09-8 molecular structure
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1-bromo-2-(bromodifluoromethyl)cyclohexane

ChemBase ID: 6602
Molecular Formular: C7H10Br2F2
Molecular Mass: 291.9591064
Monoisotopic Mass: 289.91173076
SMILES and InChIs

SMILES:
C1CCC(C(C1)Br)C(F)(F)Br
Canonical SMILES:
BrC1CCCCC1C(Br)(F)F
InChI:
InChI=1S/C7H10Br2F2/c8-6-4-2-1-3-5(6)7(9,10)11/h5-6H,1-4H2
InChIKey:
MWCUYVZBWZWWKO-UHFFFAOYSA-N

Cite this record

CBID:6602 http://www.chembase.cn/molecule-6602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(bromodifluoromethyl)cyclohexane
IUPAC Traditional name
1-bromo-2-(bromodifluoromethyl)cyclohexane
Synonyms
1-Bromo-2-(bromodifluoromethyl)-cyclohexane
1-Bromo-2-(bromodifluoromethyl)cyclohexane 97%
CAS Number
14737-09-8
MDL Number
MFCD00077459
PubChem SID
160969909
PubChem CID
2736215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5525274  LogD (pH = 7.4) 3.5525274 
Log P 3.5525274  Molar Refractivity 48.2058 cm3
Polarizability 18.54477 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-110°C/40mm expand Show data source
108-110°C/40mm expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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