3-bromo-5-fluorobenzoyl chloride

• ChemBase ID: 93762
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: ClC(=O)c1cc(cc(c1)F)Br
• Canonical SMILES: Fc1cc(Br)cc(c1)C(=O)Cl
• InChI: InChI=1S/C7H3BrClFO/c8-5-1-4(7(9)11)2-6(10)3-5/h1-3H
• InChIKey: RGMMCYNLNAUIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorobenzoyl chloride
• IUPAC Traditional name: 3-bromo-5-fluorobenzoyl chloride
• Synonyms: 3-Bromo-5-fluorobenzoyl chloride

Database IDs

• CAS Number: 887266-90-2
• MDL Number: MFCD07368699
• PubChem SID: 162080428
• PubChem CID: 2783345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.075613
• LogD (pH = 7.4): 3.075613
• Log P: 3.075613
• Molar Refractivity: 45.0119 cm^3
• Polarizability: 16.911144 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/13-15mm

Safety Information

• Storage Warning: Corrosive