3-bromo-2-hydroxy-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 98429
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: Oc1c(cc(cc1Br)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(cc(c1O)Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-2-5(8(10,11)12)1-4(3-13)7(6)14/h1-3,14H
• InChIKey: NQJNACLLRSZJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Bromo-6-formyl-4-(trifluoromethyl)phenol; 5-Bromo-3-formyl-4-hydroxybenzotrifluoride; 3-Bromo-2-hydroxy-5-(trifluoromethyl)benzaldehyde

Database IDs

• MDL Number: MFCD04039295
• PubChem SID: 162084861
• PubChem CID: 2782747

CALCULATED PROPERTIES

• Acid pKa: 6.9180055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6626444
• LogD (pH = 7.4): 3.0839663
• Log P: 3.678784
• Molar Refractivity: 48.2194 cm^3
• Polarizability: 17.387142 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant