2-bromo-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 69150
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: C(=O)c1c(cc(cc1)C(F)(F)F)Br
• Canonical SMILES: O=Cc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
• InChIKey: CUKSTNNYAHZPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Bromo-4-(trifluoromethyl)benzaldehyde; 3-Bromo-4-formylbenzotrifluoride

Database IDs

• CAS Number: 85118-24-7
• MDL Number: MFCD09835101
• PubChem SID: 162034879
• PubChem CID: 3020373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3323493
• LogD (pH = 7.4): 3.3323493
• Log P: 3.3323493
• Molar Refractivity: 46.2385 cm^3
• Polarizability: 16.63697 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%