2-butyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 112438
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: CCCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: CCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,2-3,8H2,1H3
• InChIKey: DLKDEVCJRCPTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-butylisoindole-1,3-dione
• Synonyms: N,n-BUTYL PHTHALIMIDE; 2-Butyl-1H-isoindole-1,3(2H)-dione; N-Butylphthalimide; N-(n-Butyl)phthalimide; 2-Butylisoindoline-1,3-dione; N-(正丁基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 1515-72-6
• EC Number: 216-157-5
• MDL Number: MFCD00039695
• Beilstein Number: 147784
• PubChem SID: 162097377
• PubChem CID: 73812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.240998
• LogD (pH = 7.4): 2.240998
• Log P: 2.240998
• Molar Refractivity: 58.0851 cm^3
• Polarizability: 21.496805 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35°C; 32-36 °C
• Boiling Point: 120-123°C/5mm
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C12H13NO2

DETAILS

MP Biomedicals - 05223940

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 730424

Packaging
25, 100 g in glass bottle