4-bromo-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 71280
• Molecular Formular: C8H4BrF3O
• Molecular Mass: 253.0159696
• Monoisotopic Mass: 251.93976141
• SMILES: c1c(cc(c(c1)C=O)C(F)(F)F)Br
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
• InChIKey: PROPHDFGNNBHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Bromo-2-(trifluoromethyl)benzaldehyde; 4-Bromo-2-(trifluoromethyl)benzaldehyde; 4-溴-2-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 861928-27-0
• MDL Number: MFCD09037472
• PubChem SID: 162036870
• PubChem CID: 12187218

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: 16.635592 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%