methyl 2,6-difluorobenzoate

• ChemBase ID: 7644
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: COC(=O)c1c(F)cccc1F
• Canonical SMILES: COC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
• InChIKey: QNPFLTKQLFSKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-difluorobenzoate
• IUPAC Traditional name: methyl 2,6-difluorobenzoate
• Synonyms: Methyl 2,6-difluorobenzoate; 2,6-Difluorobenzoic acid methyl ester; Methyl 2,6-difluorobenzoate; 2-(Methoxycarbonyl)-1,3-difluorobenzene; Methyl 2,6-difluorobenzoate 98%; 2,6-二氟苯甲酸甲酯

Database IDs

• CAS Number: 13671-00-6
• EC Number: 000-000-0
• MDL Number: MFCD00051778
• Beilstein Number: 1948618
• PubChem SID: 160970951; 24878619
• PubChem CID: 518798

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: 14.281166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203-204 °C(lit.); 203-204°C; 203-204°C; 80-82°C/15mm
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.281; 1.281 g/mL at 25 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.476(lit.)
• Hydrophobicity(logP): 1.517

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CO2CH3

DETAILS

Sigma Aldrich - 542636

Packaging
25 g in glass bottle