2-bromo-4-fluorobenzaldehyde

• ChemBase ID: 13788
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: c1c(cc(c(c1)C=O)Br)F
• Canonical SMILES: O=Cc1ccc(cc1Br)F
• InChI: InChI=1S/C7H4BrFO/c8-7-3-6(9)2-1-5(7)4-10/h1-4H
• InChIKey: OPZDXMCOWFPQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorobenzaldehyde
• IUPAC Traditional name: 2-bromo-4-fluorobenzaldehyde
• Synonyms: 2-Bromo-4-fluorobenzaldehyde

Database IDs

• CAS Number: 59142-68-6
• MDL Number: MFCD00672923
• PubChem SID: 160977095
• PubChem CID: 2773319

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• Molar Refractivity: 40.4812 cm^3
• Polarizability: 14.92234 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64°C; 65-68°C
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%