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175840-70-7 molecular structure
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(2R)-1,1,1-trifluoroheptan-2-ol

ChemBase ID: 93334
Molecular Formular: C7H13F3O
Molecular Mass: 170.1727296
Monoisotopic Mass: 170.0918497
SMILES and InChIs

SMILES:
FC([C@H](O)CCCCC)(F)F
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-/m1/s1
InChIKey:
YFVHSPAONQXAIB-ZCFIWIBFSA-N

Cite this record

CBID:93334 http://www.chembase.cn/molecule-93334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1,1,1-trifluoroheptan-2-ol
IUPAC Traditional name
(2R)-1,1,1-trifluoroheptan-2-ol
Synonyms
(S)-(-)-1,1,1-Trifluoroheptan-2-ol (>98%ee)
(R)-(+)-1,1,1-Trifluoroheptan-2-ol
(R)-(+)-1,1,1-三氟庚-2-醇
CAS Number
175840-70-7
130025-35-3
MDL Number
MFCD06799351
MFCD03093950
PubChem SID
162080019
24878198
PubChem CID
2779096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 
Acid pKa 11.408001  H Acceptors
H Donor LogD (pH = 5.5) 2.709322 
LogD (pH = 7.4) 2.70928 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
151-152 °C(lit.) expand Show data source
58-59°C/15mm expand Show data source
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
Density
1.085 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.375(lit.) expand Show data source
Storage Warning
Irritant 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
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 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 3 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 - 537179 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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