2-chloro-4,6-bis(trifluoromethyl)benzaldehyde

• ChemBase ID: 303951
• Molecular Formular: C9H3ClF6O
• Molecular Mass: 276.5629392
• Monoisotopic Mass: 275.97766172
• SMILES: Clc1c(C=O)c(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=Cc1c(Cl)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3ClF6O/c10-7-2-4(8(11,12)13)1-6(5(7)3-17)9(14,15)16/h1-3H
• InChIKey: FFSCXVIOXOGOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-bis(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-chloro-4,6-bis(trifluoromethyl)benzaldehyde
• Synonyms: 2-Chloro-4,6-bis(trifluoromethyl)benzaldehyde; 2-氯-4,6-双(三氟甲基)苯甲醛, JRD

Database IDs

• MDL Number: MFCD09025366

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.04549
• LogD (pH = 7.4): 4.04549
• Log P: 4.04549
• Molar Refractivity: 49.3942 cm^3
• Polarizability: 17.197668 Å^3

PROPERTIES

Physical Property

• Refractive Index: 1.4415

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%