2-[(trimethylsilyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 137771
• Molecular Formular: C12H15NO2Si
• Molecular Mass: 233.3385
• Monoisotopic Mass: 233.08720526
• SMILES: C[Si](C)(C)CN1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(C[Si](C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H15NO2Si/c1-16(2,3)8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1-3H3
• InChIKey: FDUSEQGNRUIRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trimethylsilyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(trimethylsilyl)methyl]isoindole-1,3-dione
• Synonyms: Phthalimidomethyl-trimethylsilane; N-(Trimethylsilylmethyl)phthalimide; 邻苯二甲酰亚氨基甲基-三甲基硅烷; N-(三甲基硅基甲基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 18042-62-1
• MDL Number: MFCD00042784
• Beilstein Number: 153462
• PubChem SID: 162232032
• PubChem CID: 260891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8017
• LogD (pH = 7.4): 2.8017
• Log P: 2.8017
• Molar Refractivity: 59.5828 cm^3
• Polarizability: 24.43602 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27 °C(lit.)
• Boiling Point: 76-77 °C/0.01 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15NO2Si