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277756-46-4 molecular structure
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1-(trifluoromethyl)cyclopropane-1-carboxylic acid

ChemBase ID: 11748
Molecular Formular: C5H5F3O2
Molecular Mass: 154.0872096
Monoisotopic Mass: 154.02416406
SMILES and InChIs

SMILES:
C1CC1(C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)C1(CC1)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c6-5(7,8)4(1-2-4)3(9)10/h1-2H2,(H,9,10)
InChIKey:
SKCBKBCACWDALV-UHFFFAOYSA-N

Cite this record

CBID:11748 http://www.chembase.cn/molecule-11748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(trifluoromethyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(trifluoromethyl)cyclopropane-1-carboxylic acid
Synonyms
1-(Trifluoromethyl)cyclopropane-1-carboxylic acid
1-(Trifluoromethyl)cyclopropanecarboxylic Acid
1-Trifluoromethyl-cyclopropanecarboxylic Acid
1-Trifluoromethylcyclopropane-1-carboxylic Acid
1-Trifluoromethylcyclopropane-1-carboxylic acid
1-(Trifluoromethyl)cyclopropane-1-carboxylic acid
1-Carboxy-1-(trifluoromethyl)cyclopropane
1-(Trifluoromethyl)cyclopropane-1-carboxylic acid 99%
1-三氟甲基环丙烷-1-羧酸
1-(三氟甲基)环丙烷-1-甲酸
CAS Number
277756-46-4
EC Number
000-000-0
MDL Number
MFCD03093070
Beilstein Number
8543283
PubChem SID
24885541
160975055
PubChem CID
2778306

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2583687  H Acceptors
H Donor LogD (pH = 5.5) -0.7453951 
LogD (pH = 7.4) -1.9576991  Log P 1.4768919 
Molar Refractivity 25.4764 cm3 Polarizability 9.61289 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-89°C expand Show data source
86-90 °C expand Show data source
87-89°C expand Show data source
87-89°C expand Show data source
88 - 90°C expand Show data source
Boiling Point
182-184°C expand Show data source
182-184°C expand Show data source
Hydrophobicity(logP)
1.438 expand Show data source
Storage Warning
Corrosive/Harmful/Store under Argon expand Show data source
IRRITANT, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5F3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 680141 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Toronto Research Chemicals - T791215 external link
A intermediate in the preparation of MK-5046, a potent, selective bombesin receptor subtype-3 agonist for the treatment of obesity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liu, J., et al.: Bioorg. Med. Chem. Lett., 20, 2074 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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