2-fluoro-3-methylbenzoyl chloride

• ChemBase ID: 99908
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: ClC(=O)c1c(c(ccc1)C)F
• Canonical SMILES: ClC(=O)c1cccc(c1F)C
• InChI: InChI=1S/C8H6ClFO/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4H,1H3
• InChIKey: NSTPTACIJICVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbenzoyl chloride
• IUPAC Traditional name: 2-fluoro-3-methylbenzoyl chloride
• Synonyms: 2-Fluoro-3-methylbenzoyl chloride

Database IDs

• MDL Number: MFCD09743594
• PubChem SID: 162086155
• PubChem CID: 21690385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8202817
• LogD (pH = 7.4): 2.8202817
• Log P: 2.8202817
• Molar Refractivity: 42.4303 cm^3
• Polarizability: 15.584518 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true