2,4-difluoro-3-methylbenzoyl chloride

• ChemBase ID: 99856
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: O=C(c1c(c(c(cc1)F)C)F)Cl
• Canonical SMILES: ClC(=O)c1ccc(c(c1F)C)F
• InChI: InChI=1S/C8H5ClF2O/c1-4-6(10)3-2-5(7(4)11)8(9)12/h2-3H,1H3
• InChIKey: BMMDDDOEASRDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-3-methylbenzoyl chloride
• IUPAC Traditional name: 2,4-difluoro-3-methylbenzoyl chloride
• Synonyms: 2,4-Difluoro-3-methylbenzoyl chloride 98+%; 2,4-Difluoro-m-toluoyl chloride; 2,4-Difluoro-3-methylbenzoyl chloride; 2,4-二氟-3-甲基苯甲酰氯

Database IDs

• CAS Number: 112857-70-2
• MDL Number: MFCD07777157
• PubChem SID: 162086103
• PubChem CID: 12137487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9629836
• LogD (pH = 7.4): 2.9629836
• Log P: 2.9629836
• Molar Refractivity: 42.6467 cm^3
• Polarizability: 15.413226 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• Storage Warning: Corrosive; 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-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98%