1-(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 10766
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C1CCC1(C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C1(CCC1)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c7-6(8,9)5(4(10)11)2-1-3-5/h1-3H2,(H,10,11)
• InChIKey: HYRCPSRIIWIESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(trifluoromethyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(Trifluoromethyl)cyclobutane-1-carboxylic acid; 1-(Trifluoromethyl)-1-cyclobutanecarboxylic acid; 1-(trifluoromethyl)cyclobutanecarboxylic acid; 1-(Trifluoromethyl)-1-cyclobutanecarboxylic acid; 1-(Trifluoromethyl)cyclobutanecarboxylic acid; 1-(三氟甲基)-1-环丁烷甲酸; 1-(三氟甲基)环丁烷甲酸

Database IDs

• CAS Number: 277756-45-3
• MDL Number: MFCD03425197
• PubChem SID: 160974073; 24884748
• PubChem CID: 2782838

CALCULATED PROPERTIES

• Acid pKa: 3.5098183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.060772866
• LogD (pH = 7.4): -1.4509695
• Log P: 1.9214605
• Molar Refractivity: 30.0774 cm^3
• Polarizability: 11.338361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C
• Boiling Point: 76°C/14mm; 76°C/14mm
• Flash Point: 204.8 °F; 96 °C; 96°C; 96°C(205°F)
• Density: 1.330; 1.330 g/mL at 25 °C
• Refractive Index: 1.3910; n20/D 1.391
• Hydrophobicity(logP): 1.997

Safety Information

• Storage Warning: IRRITANT; Toxic/Keep Cold
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• 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-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H7F3O2

DETAILS

Sigma Aldrich - 665592

Packaging
100, 500 mg in glass bottle