4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 9291
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C1CC(CCC1C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCC(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)
• InChIKey: LMEAZIIFLVDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)cyclohexanecarboxylic acid; 4-(Trifluoromethyl)cyclohexane-1-carboxylic acid; 4-(Trifluoromethyl)cyclohexanecarboxylic acid, mixture of cis and trans; 4-(Trifluoromethyl)cyclohexanecarboxylic acid, cis + trans; 4-(三氟甲基)环己烷甲酸，顺反异构体混合物; 4-(三氟甲基)环己基甲酸,顺式+反式

Database IDs

• CAS Number: 95233-30-0
• MDL Number: MFCD00220049
• PubChem SID: 160972598; 24880971
• 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: 61-63°C; 71-75 °C(lit.); 71-75°C; 88-94°C
• Boiling Point: 230-231°C
• Hydrophobicity(logP): 1.765

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-37; 7/9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: F3CC6H10CO2H

DETAILS

Apollo Scientific Ltd - PC7668D

Mixture of cis/trans isomers

Sigma Aldrich - 579122

Packaging
5 g in glass bottle