4-fluoro-2-methylbenzoyl chloride

• ChemBase ID: 95145
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=C(c1c(cc(cc1)F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)Cl
• InChI: InChI=1S/C8H6ClFO/c1-5-4-6(10)2-3-7(5)8(9)11/h2-4H,1H3
• InChIKey: KZUXJRQQHJREGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylbenzoyl chloride
• IUPAC Traditional name: 4-fluoro-2-methylbenzoyl chloride
• Synonyms: 4-Fluoro-o-toluoyl chloride; 2-(Chlorocarbonyl)-5-fluorotoluene; 4-Fluoro-2-methylbenzoyl chloride 99%

Database IDs

• CAS Number: 21900-43-6
• MDL Number: MFCD04115881
• PubChem SID: 162081795
• PubChem CID: 3868223

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: 15.581318 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon