5-bromo-2-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 180062
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: C(=O)c1c(ccc(c1)Br)OC(F)(F)F
• Canonical SMILES: O=Cc1cc(Br)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-4H
• InChIKey: IBEWLWBZTHFCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)benzaldehyde
• Synonyms: 5-Bromo-2-(trifluoromethoxy)benzaldehyde; 5-Bromo-2-(trifluoromethoxy)benzaldehyde; 5-溴-2-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 923281-52-1
• MDL Number: MFCD03701029
• PubChem SID: 164235972
• PubChem CID: 26599201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8856125
• LogD (pH = 7.4): 3.8856125
• Log P: 3.8856125
• Molar Refractivity: 43.3351 cm^3
• Polarizability: 17.454737 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%