methyl 3,4-difluorobenzoate

• ChemBase ID: 7442
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)(c1cc(c(cc1)F)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChIKey: DWRVHDWKWKFSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-difluorobenzoate
• IUPAC Traditional name: methyl 3,4-difluorobenzoate
• Synonyms: 3,4-Difluorobenzoic acid methyl ester; methyl 3,4-difluorobenzenecarboxylate; Methyl 3,4-difluorobenzoate; Methyl 3,4-difluorobenzoate 97%; Methyl 3,4-difluorobenzoate; 3,4-二氟苯甲酸甲酯

Database IDs

• CAS Number: 369-25-5
• MDL Number: MFCD00276597
• PubChem SID: 24881531; 160970749
• PubChem CID: 2775358

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: 14.276044 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-27 °C(lit.); 23-27°C; 25 - 27 °C
• Boiling Point: 87-89°C/15mm; 87-89°C/15mm; 88°C/15mm

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; 97%
• Linear Formula: F2C6H3CO2CH3

DETAILS

Sigma Aldrich - 594717

Packaging
5 g in glass bottle