ethyl 3,4-difluorobenzoate

• ChemBase ID: 6846
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1c(c(cc(c1)C(=O)OCC)F)F
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
• InChIKey: NKIWNSXGZXESSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-difluorobenzoate
• IUPAC Traditional name: ethyl 3,4-difluorobenzoate
• Synonyms: Ethyl 3,4-difluorobenzoate; Ethyl 3,4-difluorobenzoate 99%

Database IDs

• CAS Number: 144267-96-9
• MDL Number: MFCD00272138
• PubChem SID: 160970153
• PubChem CID: 2737171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6189346
• LogD (pH = 7.4): 2.6189346
• Log P: 2.6189346
• Molar Refractivity: 43.2647 cm^3
• Polarizability: 16.078753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/15mm

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%