methyl 2,5-difluorobenzoate

• ChemBase ID: 98425
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O=C(c1c(ccc(c1)F)F)OC
• Canonical SMILES: COC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: UDBLTZWJCWPYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-difluorobenzoate
• IUPAC Traditional name: methyl 2,5-difluorobenzoate
• Synonyms: Methyl 2,5-difluorobenzoate; Methyl 2,5-difluorobenzoate; 2,5-二氟苯甲酸甲酯

Database IDs

• CAS Number: 362601-90-9
• MDL Number: MFCD03093800
• PubChem SID: 162084857; 24881538
• PubChem CID: 2779364

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: 14.280327 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-204°C; 204-205 °C(lit.)
• Density: 1.265; 1.265 g/mL at 25 °C(lit.)
• Refractive Index: 1.4850; n20/D 1.4850(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6F2O2

DETAILS

Sigma Aldrich - 594822

Packaging
5 g in glass bottle