3-bromo-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 291671
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: O=Cc1ccc(C(F)(F)F)c(Br)c1
• Canonical SMILES: O=Cc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-4H
• InChIKey: MWYYNBYTVFKXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 372120-55-3
• MDL Number: MFCD13185384
• PubChem SID: 180677202
• PubChem CID: 11482172

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: 16.635988 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%