5-chloroisoquinoline

• ChemBase ID: 63827
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c12c(Cl)cccc1cncc2
• Canonical SMILES: Clc1cccc2c1ccnc2
• InChI: InChI=1S/C9H6ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: PJHSMEMFNSINJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroisoquinoline
• IUPAC Traditional name: 5-chloroisoquinoline
• Synonyms: NSC 13799; 5-Chloroisoquinoline; 5-Chloroisoquinoline; 5-氯异喹啉

Database IDs

• CAS Number: 5430-45-5
• MDL Number: MFCD02683295
• PubChem SID: 162029566
• PubChem CID: 224933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3434849
• LogD (pH = 7.4): 2.3490236
• Log P: 2.3490949
• Molar Refractivity: 45.1561 cm^3
• Polarizability: 18.833082 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate; Methylene Chloride
• Apperance: White Solid
• Melting Point: 69-73 °C; 72-73°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6ClN

DETAILS

Sigma Aldrich - 718238

Packaging
1 g in glass bottle