1-(trifluoromethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 18782
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: C1CCC(C1)(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1(CCCC1)C(F)(F)F
• InChI: InChI=1S/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)
• InChIKey: DGQRYPPBAJNZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(trifluoromethyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(Trifluoromethyl)cyclopentanecarboxylic acid; 1-(trifluoromethyl)cyclopentanecarboxylic acid; 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid; 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid; 1-(三氟甲基)环戊烷羧酸; 1-(三氟甲基)环戊烷-1-甲酸

Database IDs

• CAS Number: 277756-44-2
• MDL Number: MFCD08445821
• PubChem SID: 160982089
• PubChem CID: 15507525

CALCULATED PROPERTIES

• Acid pKa: 3.7233849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58981574
• LogD (pH = 7.4): -0.9298711
• Log P: 2.3660293
• Molar Refractivity: 34.6784 cm^3
• Polarizability: 13.084524 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C; 36-38°C; 37-38°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.471

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H9F3O2

DETAILS

Sigma Aldrich - 694398

Packaging
1 g in glass bottle
250 mg in glass bottle