(1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 51059
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: [C@@H]1(CC[C@@H](CC1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)/t5-,6-
• InChIKey: LMEAZIIFLVDISW-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: trans-4-(Trifluoromethyl)cyclohexanecarboxylic acid; trans-4-(Trifluoromethyl)cyclohexane-carboxylic acid; trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acid

Database IDs

• CAS Number: 133261-33-3
• MDL Number: MFCD09037363
• PubChem SID: 162055822
• PubChem CID: 2779182

CALCULATED PROPERTIES

• Acid pKa: 4.0854716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0268548
• LogD (pH = 7.4): -0.6535451
• Log P: 2.45447
• Molar Refractivity: 39.2524 cm^3
• Polarizability: 14.846275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-156 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 7/9-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C8H11F3O2

DETAILS

Sigma Aldrich - 730009

Packaging
1 g in glass bottle

Toronto Research Chemicals - T791220

A cyclic haloalkyl substituted carboxylic acid used in the preparation of antiviral agents.