1,3-dichloroisoquinoline

• ChemBase ID: 65076
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c1ccc2c(c1)c(nc(c2)Cl)Cl
• Canonical SMILES: Clc1cc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
• InChIKey: BRGZEQXWZWBPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloroisoquinoline
• IUPAC Traditional name: 1,3-dichloroisoquinoline
• Synonyms: 1,3-Dichloroisoquinoline; 1,3-Dichloroisoquinoline; 1,3-二氯异喹啉

Database IDs

• CAS Number: 7742-73-6
• MDL Number: MFCD00034750
• PubChem SID: 24862933; 162030815
• PubChem CID: 298625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.393494
• LogD (pH = 7.4): 3.393494
• Log P: 3.393494
• Molar Refractivity: 52.0835 cm^3
• Polarizability: 20.796715 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 121-122 °C(lit.); 121-122°C
• Hydrophobicity(logP): 3.358

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H5Cl2N

DETAILS

Sigma Aldrich - 368830

Packaging
5 g in glass bottle