2,8-dichloroquinoline

• ChemBase ID: 149374
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c1cc2ccc(nc2c(c1)Cl)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C9H5Cl2N/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H
• InChIKey: VAXOCTXTVIVOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dichloroquinoline
• IUPAC Traditional name: 2,8-dichloroquinoline
• Synonyms: 2,8-Dichloroquinoline; 2,8-dichloroquinoline; 2,8-二氯喹啉

Database IDs

• CAS Number: 4470-83-1
• MDL Number: MFCD00832077
• PubChem SID: 24879482; 162243541
• PubChem CID: 676553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.559167
• LogD (pH = 7.4): 3.559167
• Log P: 3.559167
• Molar Refractivity: 50.6502 cm^3
• Polarizability: 20.751245 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.)
• Hydrophobicity(logP): 3.561

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C9H5Cl2N

DETAILS

Sigma Aldrich - 555614

Packaging
1, 5 g in glass bottle