1-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 18901
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C1CCCCC1(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CCCCC1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)7(6(12)13)4-2-1-3-5-7/h1-5H2,(H,12,13)
• InChIKey: VFSFTDFBHSFDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(Trifluoromethyl)cyclohexanecarboxylic acid; 1-(trifluoromethyl)cyclohexanecarboxylic acid; 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid; 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid; 1-(三氟甲基)环己甲酸; 1-(三氟甲基)环己烷-1-甲酸

Database IDs

• CAS Number: 180918-40-5
• MDL Number: MFCD08445820
• PubChem SID: 160982208
• PubChem CID: 15507524

CALCULATED PROPERTIES

• Acid pKa: 3.9067147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2113739
• LogD (pH = 7.4): -0.3995114
• Log P: 2.810598
• Molar Refractivity: 39.2794 cm^3
• Polarizability: 14.846512 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-73 °C; 68-71°C; 72-74°C
• Hydrophobicity(logP): 2.03

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H11F3O2

DETAILS

Sigma Aldrich - 701041

Packaging
250 mg in glass bottle