2-bromo-6-fluoro-3-methylbenzaldehyde

• ChemBase ID: 298109
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: Cc1ccc(c(c1Br)C=O)F
• Canonical SMILES: O=Cc1c(F)ccc(c1Br)C
• InChI: InChI=1S/C8H6BrFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-4H,1H3
• InChIKey: HORDCPFFRDZLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 2-bromo-6-fluoro-3-methylbenzaldehyde
• Synonyms: 2-Bromo-6-fluoro-3-methylbenzaldehyde; 2-溴-6-氟-3-甲基苯甲醛

Database IDs

• CAS Number: 154650-16-5
• MDL Number: MFCD11520666
• PubChem SID: 180683640
• PubChem CID: 19007376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.110624
• LogD (pH = 7.4): 3.110624
• Log P: 3.110624
• Molar Refractivity: 45.5224 cm^3
• Polarizability: 16.644901 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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: 96%