4,5,6,7-tetrafluoro-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 12020
• Molecular Formular: C9H3F4NO2
• Molecular Mass: 233.1192328
• Monoisotopic Mass: 233.00999122
• SMILES: c12c(C(=O)N(C1=O)C)c(c(c(c2F)F)F)F
• Canonical SMILES: CN1C(=O)c2c(C1=O)c(F)c(c(c2F)F)F
• InChI: InChI=1S/C9H3F4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3
• InChIKey: AULXVJOTNZUFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-2-methylisoindole-1,3-dione
• Synonyms: N-Methyl tetrafluorophthalimide; N-Methyl-4,5,6,7-tetrafluorophthalimide; N-甲基-4,5,6,7-四氟邻苯二甲酰亚胺

Database IDs

• CAS Number: 33795-85-6
• MDL Number: MFCD01631699
• PubChem SID: 160975327; 24879617
• PubChem CID: 469561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4879068
• LogD (pH = 7.4): 1.4879068
• Log P: 1.4879068
• Molar Refractivity: 45.0771 cm^3
• Polarizability: 15.481375 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C8NF4O2CH3

DETAILS

Sigma Aldrich - 559504

Packaging
5 g in glass bottle