isoquinoline-5-carbaldehyde

• ChemBase ID: 57218
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: c1ccc2c(c1C=O)ccnc2
• Canonical SMILES: O=Cc1cccc2c1ccnc2
• InChI: InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
• InChIKey: ILRSABOCKMOFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-carbaldehyde
• IUPAC Traditional name: isoquinoline-5-carbaldehyde
• Synonyms: 5-Formylisoquinoline; Isoquinoline-5-carboxaldehyde; Isoquinoline-5-carboxaldehyde; Isoquinoline-5-carbaldehyde; 异喹啉-5-甲醛

Database IDs

• CAS Number: 80278-67-7
• EC Number: 000-000-0
• MDL Number: MFCD03412483
• Beilstein Number: 112875
• PubChem SID: 24885266; 162061981
• PubChem CID: 7016853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4319521
• LogD (pH = 7.4): 1.4572183
• Log P: 1.4575524
• Molar Refractivity: 46.9353 cm^3
• Polarizability: 18.881989 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C; 116-120 °C; 116-120°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7NO

DETAILS

Sigma Aldrich - 675180

Application
Direct conversion of heteroaryl-carboxaldehydes to acetonitriles by treatment with cyanoethylphosphonate followed by samarium(II) iodide reduction.1
Packaging
1 g in glass bottle