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374-01-6 molecular structure
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374-01-6 molecular structure
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1,1,1-trifluoropropan-2-ol

ChemBase ID: 8111
Molecular Formular: C3H5F3O
Molecular Mass: 114.0664096
Monoisotopic Mass: 114.02924944
SMILES and InChIs

SMILES:
 C(C(F)(F)F)(C)O
Canonical SMILES:
 CC(C(F)(F)F)O
InChI:
 InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKey:
 GILIYJDBJZWGBG-UHFFFAOYSA-N

Cite this record

CBID:8111 http://www.chembase.cn/molecule-8111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoropropan-2-ol
IUPAC Traditional name
1,1,1-trifluoro-2-propanol
Synonyms
2-Hydroxy-1,1,1-trifluoropropane
1,1,1-Trifluoropropan-2-ol 97%
1,1,1-Trifluoro-2-propanol
1,1,1-TRIFLUOROPROPANOL-2
1,1,1-trifluoropropan-2-ol
1,1,1-Trifluoro-2-propanol
1,1,1-Trifluoro-propan-2-ol
1,1,1-三氟-2-丙醇
CAS Number
374-01-6
EC Number
206-773-2
MDL Number
MFCD00014403
Beilstein Number
1734738
PubChem SID
24878458
160971418
PubChem CID
9774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 540323 external link Add to cart
MP Biomedicals 05219382 external link Add to cart
Alfa Aesar L11150 external link Add to cart
Matrix Scientific 003575 external link Add to cart
Apollo Scientific PC7386 external link Add to cart
PubChem 9774 external link
Enamine EN300-95274 external link Add to cart
A&J Pharmtech AJA-O10217 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
540323 external link Add to cart Please log in.
MP Biomedicals
05219382 external link Add to cart Please log in.
Alfa Aesar
L11150 external link Add to cart Please log in.
Matrix Scientific
003575 external link Add to cart Please log in.
Apollo Scientific
PC7386 external link Add to cart Please log in.
Enamine
EN300-95274 external link Add to cart Please log in.
A&J Pharmtech
AJA-O10217 external link Add to cart Please log in.
Data Source Data ID
PubChem 9774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.584903  H Acceptors 1 
H Donor 1  LogD (pH = 5.5) 0.85309386 
LogD (pH = 7.4) 0.85306585  Log P 0.8530942 
Molar Refractivity 18.1302 cm3 Polarizability 6.696028 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 1 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75°C expand Show data source
Boiling Point
75-76°C expand Show data source
75-76°C expand Show data source
81-82 °C(lit.) expand Show data source
Flash Point
18 °C expand Show data source
18°C expand Show data source
25°C(77°F) expand Show data source
64.4 °F expand Show data source
Density
1.259 expand Show data source
1.259 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.3175 expand Show data source
1.319 expand Show data source
1.3254 expand Show data source
n20/D 1.316(lit.) expand Show data source
Hydrophobicity(logP)
0.833 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Highly Flammable/Irritant expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-26-33 expand Show data source
23-26-37 expand Show data source
TSCA Listed
true expand Show data source
是 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-H335 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261 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
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CF3CH(OH)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219382 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 540323 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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