2-hydroxy-5-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 9208
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1(ccc(c(c1)C=O)O)OC(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-1-2-7(13)5(3-6)4-12/h1-4,13H
• InChIKey: WQUZBERVMUEJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethoxy)benzaldehyde
• Synonyms: 5-(Trifluoromethoxy)salicylaldehyde; 5-(Trifluoromethoxy)salicylaldehyde; 2-Hydroxy-5-(trifluoromethoxy)benzaldehyde 99%; 3,5-Dichloro-2-hydroxybenzaldehyde; 5-(Trifluoromethoxy)salicylaldehyde; 2-Hydroxy-5-(trifluoromethoxy)benzaldehyde; 5-(三氟甲氧基)水杨醛; 2-羟基-5-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 93249-62-8
• EC Number: 000-000-0
• MDL Number: MFCD00075249
• Beilstein Number: 7023825
• PubChem SID: 160972515; 24861033
• PubChem CID: 1268058

CALCULATED PROPERTIES

• Acid pKa: 8.504739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.462868
• LogD (pH = 7.4): 3.4306858
• Log P: 3.4632945
• Molar Refractivity: 37.6932 cm^3
• Polarizability: 14.986798 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.); 31-33°C; 31-33°C
• Boiling Point: 82 °C/60 mmHg(lit.); 82°C/60mm; 82°C/60mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98+%; 99%
• Linear Formula: CF3OC6H3(OH)CHO

DETAILS

Sigma Aldrich - 342157

Packaging
500 mg in glass bottle