methyl 3,5-difluorobenzoate

• ChemBase ID: 97218
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O(C(=O)c1cc(cc(c1)F)F)C
• Canonical SMILES: COC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChIKey: JBEJPGWPXIIQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-difluorobenzoate
• IUPAC Traditional name: methyl 3,5-difluorobenzoate
• Synonyms: 3,5-Difluorobenzoic acid methyl ester; Methyl 3,5-difluorobenzoate; Methyl 3,5-difluorobenzoate 98%; 3,5--二氟苯甲酸甲酯

Database IDs

• CAS Number: 216393-55-4
• EC Number: 000-000-0
• MDL Number: MFCD01318160
• PubChem SID: 162083829
• PubChem CID: 2775360

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: 14.278691 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4728; 1.4740

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%