4-bromo-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 98531
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: O=Cc1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
• InChIKey: JPNOSHZBKVMMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Bromo-3-(trifluoromethyl)benzaldehyde; 2-Bromo-5-formylbenzotrifluoride; 4-Bromo-3-(trifluoromethyl)benzaldehyde 99%

Database IDs

• CAS Number: 34328-47-7
• MDL Number: MFCD08059130
• PubChem SID: 162084947
• PubChem CID: 12187220

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: 16.635939 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Light Sensitive

Product Information

• Purity: 95+%; 97%