4,4-difluorocyclohexane-1-carboxylic acid

• ChemBase ID: 16347
• Molecular Formular: C7H10F2O2
• Molecular Mass: 164.1499064
• Monoisotopic Mass: 164.064886
• SMILES: C1C(CCC(C1)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C1CCC(CC1)(F)F
• InChI: InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11)
• InChIKey: HYIUDFLDFSIXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4,4-difluorocyclohexane-1-carboxylic acid
• Synonyms: 4,4-Difluorocyclohexane-1-carboxylic acid; 4,4-Difluorocyclohexane-1-carboxylic Acid; 4,4-Difluorocyclohexanoic Acid; 4,4-Difluorocyclohexylcarboxylic Acid; 4,4-Difluorocyclohexanecarboxylic acid; 4,4-Difluorocyclohexanecarboxylic acid; 4,4-二氟环己甲酸; 4,4-二氟环己基甲酸

Database IDs

• CAS Number: 122665-97-8
• MDL Number: MFCD03788493
• PubChem SID: 160979654; 24885816
• PubChem CID: 2779136

CALCULATED PROPERTIES

• Acid pKa: 4.2528076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.108171634
• LogD (pH = 7.4): -1.6198274
• Log P: 1.3770127
• Molar Refractivity: 34.4417 cm^3
• Polarizability: 13.119617 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 103 - 107°C; 103-107 °C; 103-107°C; 104-107°C; 105-107°C
• Hydrophobicity(logP): 1.223

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10F2O2

DETAILS

Sigma Aldrich - 684651

Packaging
250 mg in glass bottle

Toronto Research Chemicals - D445695

A di-substituted cyclohexane carboxylic acids used in the synthesis of macrolide antibiotics.

REFERENCES

• Goss, R.J. et al.: Org. Biomol. Chem., 4, 5071 (2006)