5-chloro-2,3-difluoro-4-methylbenzoyl chloride

• ChemBase ID: 97201
• Molecular Formular: C8H4Cl2F2O
• Molecular Mass: 225.0195664
• Monoisotopic Mass: 223.96072655
• SMILES: Fc1c(cc(c(c1F)C)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(Cl)c(c(c1F)F)C
• InChI: InChI=1S/C8H4Cl2F2O/c1-3-5(9)2-4(8(10)13)7(12)6(3)11/h2H,1H3
• InChIKey: RNPZVHICWXPYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-difluoro-4-methylbenzoyl chloride
• IUPAC Traditional name: 5-chloro-2,3-difluoro-4-methylbenzoyl chloride
• Synonyms: 5-Chloro-2,3-difluoro-4-methylbenzoyl chloride 98%

Database IDs

• MDL Number: MFCD03701035
• PubChem SID: 162083812
• PubChem CID: 40423743

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5670283
• LogD (pH = 7.4): 3.5670283
• Log P: 3.5670283
• Molar Refractivity: 47.4515 cm^3
• Polarizability: 17.405155 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Corrosive