1H,2H,3H-benzo[f]isoindole-1,3-diimine

• ChemBase ID: 158718
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1ccc2cc3c(cc2c1)C(=N)NC3=N
• Canonical SMILES: N=C1NC(=N)c2c1cc1ccccc1c2
• InChI: InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)
• InChIKey: JAWNWEKHDFBPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-benzo[f]isoindole-1,3-diimine
• IUPAC Traditional name: 2H-benzo[f]isoindole-1,3-diimine
• Synonyms: 1,3-Diiminobenz[f]isoindoline

Database IDs

• CAS Number: 65558-69-2
• MDL Number: MFCD00059067
• PubChem SID: 24864103; 162252854
• PubChem CID: 171660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.009463873
• LogD (pH = 7.4): 1.4993632
• Log P: 1.8193228
• Molar Refractivity: 80.709 cm^3
• Polarizability: 23.405956 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H9N3

DETAILS

Sigma Aldrich - 386596

Packaging
1 g in glass bottle