methyl 3,4,5-trifluorobenzoate

• ChemBase ID: 41757
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(c(cc(C(=O)OC)cc1F)F)F
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
• InChIKey: NBBPHMUHCCIOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-trifluorobenzoate
• IUPAC Traditional name: methyl 3,4,5-trifluorobenzoate
• Synonyms: Methyl 3,4,5-trifluorobenzenecarboxylate; 5-(Methoxycarbonyl)-1,2,3-trifluorobenzene; Methyl 3,4,5-trifluorobenzoate 99%

Database IDs

• CAS Number: 773873-72-6
• MDL Number: MFCD06200977
• PubChem SID: 162046520
• PubChem CID: 2783211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4048285
• LogD (pH = 7.4): 2.4048285
• Log P: 2.4048285
• Molar Refractivity: 38.7325 cm^3
• Polarizability: 14.163364 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%