7-chloro-4-iodoquinoline

• ChemBase ID: 144594
• Molecular Formular: C9H5ClIN
• Molecular Mass: 289.50017
• Monoisotopic Mass: 288.91552485
• SMILES: c1cc2c(ccnc2cc1Cl)I
• Canonical SMILES: Clc1ccc2c(c1)nccc2I
• InChI: InChI=1S/C9H5ClIN/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
• InChIKey: HUTDAIDVAMQWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-iodoquinoline
• IUPAC Traditional name: 7-chloro-4-iodoquinoline
• Synonyms: 7-Chloro-4-iodoquinoline; 7-氯-4-碘喹啉

Database IDs

• CAS Number: 98591-57-2
• MDL Number: MFCD06798120
• PubChem SID: 24883531; 162238806
• PubChem CID: 11185369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6634114
• LogD (pH = 7.4): 3.6638837
• Log P: 3.6638896
• Molar Refractivity: 58.1466 cm^3
• Polarizability: 23.872446 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5ClIN

DETAILS

Sigma Aldrich - 647381

Packaging
10 g in glass bottle