2-fluoro-4-methylbenzoyl chloride

• ChemBase ID: 296633
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: Cc1ccc(c(c1)F)C(=O)Cl
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)Cl
• InChI: InChI=1S/C8H6ClFO/c1-5-2-3-6(8(9)11)7(10)4-5/h2-4H,1H3
• InChIKey: SVSVOPWCUHQFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylbenzoyl chloride
• IUPAC Traditional name: 2-fluoro-4-methylbenzoyl chloride
• Synonyms: 2-Fluoro-4-methylbenzoyl chloride; 2-氟-4-甲基苯甲酰氯

Database IDs

• CAS Number: 59189-98-9
• MDL Number: MFCD04115879
• PubChem SID: 180682164
• PubChem CID: 5173367

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: 15.583147 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%