methyl 2,2-difluoroacetate

• ChemBase ID: 8130
• Molecular Formular: C3H4F2O2
• Molecular Mass: 110.0594664
• Monoisotopic Mass: 110.01793581
• SMILES: O(C)C(=O)C(F)F
• Canonical SMILES: COC(=O)C(F)F
• InChI: InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3
• InChIKey: CSSYKHYGURSRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoroacetate
• IUPAC Traditional name: methyl 2,2-difluoroacetate
• Synonyms: Methyl difluoroacetate; Methyl difluoroacetate; Difluoroacetic acid methyl ester; Methyl 2,2-difluoroethanoate; Methyl difluoroacetate 99%; 二氟乙酸甲酯

Database IDs

• CAS Number: 433-53-4
• EC Number: 207-089-7
• MDL Number: MFCD00039276
• Beilstein Number: 1747534
• PubChem SID: 24857822; 160971437
• PubChem CID: 79012

CALCULATED PROPERTIES

• Acid pKa: 18.015543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3372223
• LogD (pH = 7.4): 0.3372223
• Log P: 0.3372223
• Molar Refractivity: 17.5516 cm^3
• Polarizability: 6.966589 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.); 85-86°C; 85-87°C; 86-87°C
• Flash Point: 19°C(66°F); 23 °C; 24°C; 73.4 °F
• Density: 1.26 g/mL at 25 °C(lit.); 1.260; 1.272
• Refractive Index: 1.3340; 1.3350; 1.337; n20/D 1.334(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Corrosive/Harmful
• European Hazard Symbols: Corrosive (C); Flammable (F); Harmful (Xn)
• UN Number: 1993; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-20/21/22-36/37/38; 11-34
• Safety Statements: 16-23-36/37/39; 9-16-20-23-26-33-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225-H314-H318; H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 99%
• Linear Formula: F2CHCO2CH3

DETAILS

Sigma Aldrich - 295914

Packaging
5, 25 g in glass bottle