3-fluoro-2-methylbenzoyl chloride

• ChemBase ID: 93490
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: Fc1cccc(c1C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1C)F
• InChI: InChI=1S/C8H6ClFO/c1-5-6(8(9)11)3-2-4-7(5)10/h2-4H,1H3
• InChIKey: OIDAXOKENZZBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01631251
• PubChem SID: 162080175
• PubChem CID: 2779240

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: 15.583348 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive