5,6-bis(octyloxy)-2,3-dihydro-1H-isoindole-1,3-diimine

• ChemBase ID: 147855
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=N)NC2=N
• Canonical SMILES: CCCCCCCCOc1cc2C(=N)NC(=N)c2cc1OCCCCCCCC
• InChI: InChI=1S/C24H39N3O2/c1-3-5-7-9-11-13-15-28-21-17-19-20(24(26)27-23(19)25)18-22(21)29-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H3,25,26,27)
• InChIKey: BSEHMIIRKOOGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-bis(octyloxy)-2,3-dihydro-1H-isoindole-1,3-diimine
• IUPAC Traditional name: 5,6-bis(octyloxy)-2H-isoindole-1,3-diimine
• Synonyms: 1,3-Diimino-5,6-bis(octyloxy)isoindoline; 1,3-二亚氨基-5,6-双(辛氧基)异吲哚啉

Database IDs

• CAS Number: 118156-18-6
• MDL Number: MFCD00674067
• PubChem SID: 162242037; 24869949
• PubChem CID: 5244914

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.74542
• LogD (pH = 7.4): 6.28361
• Log P: 6.718851
• Molar Refractivity: 141.7404 cm^3
• Polarizability: 46.671417 Å^3
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(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: 98%
• Empirical Formula (Hill Notation): C24H39N3O2

DETAILS

Sigma Aldrich - 462187

Packaging
500 mg in glass bottle
Application

• reactant in template condensation reaction1
• reactant in synthesis of nonmetalated triazolephthalocyanine derivatives2
• reactant for synthesis of Group VIA metal octaalkoxymetallophthalocyanines3
• reactant for preparation of nickel and zinc phthalocyaninato-triazolehemiporphyrazinato complexes4
• reactant for preparation of unsymmetric substituted push-pull phthalocyanines5