methyl 2,4-difluorobenzoate

• ChemBase ID: 94007
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: Fc1c(ccc(c1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: YQUHULOBTDYMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-difluorobenzoate
• IUPAC Traditional name: methyl 2,4-difluorobenzoate
• Synonyms: Methyl 2,4-difluorobenzoate; Methyl 2,4-difluorobenzoate; 2,4-Difluorobenzoic acid methyl ester; 2,4-二氟苯甲酸甲酯

Database IDs

• CAS Number: 106614-28-2
• MDL Number: MFCD03093799
• PubChem SID: 24881552; 162080662
• PubChem CID: 2782897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2621267
• LogD (pH = 7.4): 2.2621267
• Log P: 2.2621267
• Molar Refractivity: 38.5161 cm^3
• Polarizability: 14.279225 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C(lit.); 128-129°C
• Flash Point: 179.6 °F; 82 °C; 82°C
• Density: 1.31; 1.384 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4840(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6F2O2

DETAILS

Sigma Aldrich - 595047

Packaging
5 g in glass bottle