methyl 2-fluorobenzoate

• ChemBase ID: 8187
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1ccc(c(c1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1ccccc1F
• InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
• InChIKey: QAFJIJWLEBLXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluorobenzoate
• IUPAC Traditional name: methyl 2-fluorobenzoate
• Synonyms: Methyl 2-fluorobenzoate; 2-Fluorobenzoic acid methyl ester; Methyl 2-fluorobenzoate; Methyl 2-fluorobenzoate 98%; 邻氟苯甲酸甲酯; 2-氟苯甲酸甲酯

Database IDs

• CAS Number: 394-35-4
• EC Number: 206-894-0
• MDL Number: MFCD00017913
• Beilstein Number: 1862493
• PubChem SID: 24877631; 160971494
• PubChem CID: 67854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1194248
• LogD (pH = 7.4): 2.1194248
• Log P: 2.1194248
• Molar Refractivity: 38.2997 cm^3
• Polarizability: 14.464072 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110 °C/35 mmHg(lit.); 109-110°C/35mm; 109-110°C/35mm
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F); 94°C
• Density: 1.19; 1.21; 1.21 g/mL at 25 °C(lit.); 1.210
• Refractive Index: 1.503; 1.5030; n20/D 1.502(lit.)
• Hydrophobicity(logP): 1.814

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H4CO2CH3

DETAILS

Sigma Aldrich - 528951

Packaging
5, 25 g in glass bottle