2,3-dihydro-1H-isoindole-1,3-diimine

• ChemBase ID: 149911
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1ccc2c(c1)C(=N)NC2=N
• Canonical SMILES: N=C1NC(=N)c2c1cccc2
• InChI: InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
• InChIKey: RZVCEPSDYHAHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-1,3-diimine
• IUPAC Traditional name: 2H-isoindole-1,3-diimine
• Synonyms: 1,3-Isoindolinediimine; Phthalimide diimide; 1,3-Diiminoisoindoline; Isoindoline-1,3-diimine

Database IDs

• CAS Number: 3468-11-9; 3468/11/9
• EC Number: 222-426-8
• MDL Number: MFCD00010062
• Beilstein Number: 118477
• PubChem SID: 162244073; 24863701; 24856893
• PubChem CID: 18980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1639106
• LogD (pH = 7.4): 0.37482777
• Log P: 0.8298461
• Molar Refractivity: 64.2588 cm^3
• Polarizability: 15.844262 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~197 °C (dec.)(lit.)

Safety Information

• RTECS: NR3500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H7N3

DETAILS

Sigma Aldrich - 279528

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 37993

Other Notes
Building block used for the synthesis of phthalocyanines1