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130025-35-3 molecular structure
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(2S)-1,1,1-trifluoroheptan-2-ol

ChemBase ID: 146848
Molecular Formular: C7H13F3O
Molecular Mass: 170.1727296
Monoisotopic Mass: 170.0918497
SMILES and InChIs

SMILES:
CCCCC[C@@H](C(F)(F)F)O
Canonical SMILES:
CCCCC[C@@H](C(F)(F)F)O
InChI:
InChI=1S/C7H13F3O/c1-2-3-4-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3/t6-/m0/s1
InChIKey:
YFVHSPAONQXAIB-LURJTMIESA-N

Cite this record

CBID:146848 http://www.chembase.cn/molecule-146848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1,1,1-trifluoroheptan-2-ol
IUPAC Traditional name
(2S)-1,1,1-trifluoroheptan-2-ol
Synonyms
(S)-(-)-1,1,1-Trifluoroheptan-2-ol
(S)-(-)-1,1,1-三氟庚-2-醇
CAS Number
130025-35-3
MDL Number
MFCD06799351
PubChem SID
162241040
24877891
PubChem CID
7020596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
532525 external link Add to cart Please log in.
Data Source Data ID
PubChem 7020596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.408001  H Acceptors
H Donor LogD (pH = 5.5) 2.709322 
LogD (pH = 7.4) 2.70928  Log P 2.7093227 
Molar Refractivity 36.4572 cm3 Polarizability 13.675821 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)
Boiling Point
151 °C(lit.) expand Show data source
Density
1.06 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.377(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)4CH(OH)CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532525 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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