3-bromo-5-fluorobenzaldehyde

• ChemBase ID: 34659
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: c1c(cc(cc1Br)C=O)F
• Canonical SMILES: O=Cc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H4BrFO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
• InChIKey: MEFQRXHVMJPOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorobenzaldehyde
• IUPAC Traditional name: 3-bromo-5-fluorobenzaldehyde
• Synonyms: 3-Bromo-5-fluorobenzaldehyde; 3-Bromo-5-fluorobenzaldehyde 98%

Database IDs

• CAS Number: 188813-02-7
• MDL Number: MFCD04116319
• PubChem SID: 160997966
• PubChem CID: 21986246

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: 14.92052 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

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

Product Information

• Purity: 95+%; 98%