3,4-dihydroisoquinoline

• ChemBase ID: 143571
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1ccc2c(c1)CCN=C2
• Canonical SMILES: c1ccc2c(c1)C=NCC2
• InChI: InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2
• InChIKey: NKSZCPBUWGZONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroisoquinoline
• IUPAC Traditional name: 3,4-dihydroisoquinoline
• Synonyms: 3,4-Dihydroisoquinoline; 3,4-DIHYDROISOQUINOLINE

Database IDs

• CAS Number: 3230-65-7
• EC Number: 221-769-0
• MDL Number: MFCD00033714
• PubChem SID: 162237789
• PubChem CID: 76705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1055236
• LogD (pH = 7.4): 0.5245998
• Log P: 1.9619743
• Molar Refractivity: 42.9054 cm^3
• Polarizability: 15.788021 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-24-36/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H315-H319
• GHS Precautionary statements: P280-P302 + P350-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.5% (GC); 97.5-102.5% (T); 98%
• Suitability: complies for identity (IR)
• Empirical Formula (Hill Notation): C9H9N