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127256-73-9 molecular structure
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1,1,1,3,3,4,4,4-octafluorobutan-2-ol

ChemBase ID: 138283
Molecular Formular: C4H2F8O
Molecular Mass: 218.0453056
Monoisotopic Mass: 217.99779044
SMILES and InChIs

SMILES:
C(C(C(F)(F)F)(F)F)(C(F)(F)F)O
Canonical SMILES:
OC(C(C(F)(F)F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4H2F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9/h1,13H
InChIKey:
ZVXAXABPTOPGDK-UHFFFAOYSA-N

Cite this record

CBID:138283 http://www.chembase.cn/molecule-138283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,3,4,4,4-octafluorobutan-2-ol
IUPAC Traditional name
1,1,1,3,3,4,4,4-octafluorobutan-2-ol
Synonyms
1,1,1,3,3,4,4,4-Octafluoro-2-butanol
1,1,1,3,3,4,4,4-八氟-2-丁醇
CAS Number
127256-73-9
MDL Number
MFCD00192365
PubChem SID
162232540
24864648
PubChem CID
4407544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
395196 external link Add to cart Please log in.
Data Source Data ID
PubChem 4407544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.8377285  H Acceptors
H Donor LogD (pH = 5.5) 2.151826 
LogD (pH = 7.4) 2.1364725  Log P 2.1520252 
Molar Refractivity 23.4997 cm3 Polarizability 9.014767 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
10 °C expand Show data source
50 °F expand Show data source
Density
1.655 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.3(lit.) expand Show data source
Vapor Pressure
1.7 psi ( 20 °C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 2 expand Show data source
Purity
99% expand Show data source
Linear Formula
C2F5CH(OH)CF3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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