isoquinoline-4-carbaldehyde

• ChemBase ID: 63922
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c1(c2c(cnc1)cccc2)C=O
• Canonical SMILES: O=Cc1cncc2c1cccc2
• InChI: InChI=1S/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H
• InChIKey: RNQQJLYJLDQGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-4-carbaldehyde
• IUPAC Traditional name: isoquinoline-4-carbaldehyde
• Synonyms: Isoquinoline-4-carboxaldehyde; 4-Isoquinolinecarboxaldehyde; 4-Formylisoquinoline; isoquinoline-4-carbaldehyde; Isoquinoline-4-carboxaldehyde

Database IDs

• CAS Number: 22960-16-3
• MDL Number: MFCD00829440
• PubChem SID: 162029661
• PubChem CID: 10868870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4388963
• LogD (pH = 7.4): 1.4573114
• Log P: 1.4575524
• Molar Refractivity: 46.9353 cm^3
• Polarizability: 18.884212 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °C; 103 - 105°C
• Hydrophobicity(logP): 1.742

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H7NO

DETAILS

Sigma Aldrich - 737542

Packaging
1 g in glass bottle