methyl 2,4-dichloro-5-fluorobenzoate

• ChemBase ID: 150864
• Molecular Formular: C8H5Cl2FO2
• Molecular Mass: 223.0285032
• Monoisotopic Mass: 221.96506298
• SMILES: COC(=O)c1cc(c(cc1Cl)Cl)F
• Canonical SMILES: COC(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2FO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3
• InChIKey: DOGWJTCXQCCQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloro-5-fluorobenzoate
• IUPAC Traditional name: methyl 2,4-dichloro-5-fluorobenzoate
• Synonyms: Methyl 2,4-dichloro-5-fluorobenzoate; 2,4-二氯-5-氟苯甲酸甲酯

Database IDs

• CAS Number: 128800-56-6
• MDL Number: MFCD00192287
• PubChem SID: 24864233; 162245024
• PubChem CID: 688190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3275142
• LogD (pH = 7.4): 3.3275142
• Log P: 3.3275142
• Molar Refractivity: 47.9093 cm^3
• Polarizability: 18.443176 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.448 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.539(lit.)
• Vapor Pressure: 0.15 psi ( 20 °C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: Cl2C6H2(F)CO2CH3

DETAILS

Sigma Aldrich - 388491

Packaging
5 g in glass bottle