4-chloro-1-iodo-2-methylbenzene

• ChemBase ID: 7198
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1(c(cc(cc1)Cl)C)I
• Canonical SMILES: Clc1ccc(c(c1)C)I
• InChI: InChI=1S/C7H6ClI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: ZZNUQVQAJVZRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-iodo-2-methylbenzene
• IUPAC Traditional name: 4-chloro-1-iodo-2-methylbenzene
• Synonyms: 5-Chloro-2-iodotoluene; 4-Chloro-2-methyliodobenzene; 4-Chloro-1-iodo-2-methylbenzene; 5-Chloro-2-iodotoluene; 4-chloro-1-iodo-2-methylbenzene; 5-氯-2-碘甲苯

Database IDs

• CAS Number: 23399-70-4
• MDL Number: MFCD00060665
• PubChem SID: 160970505
• PubChem CID: 2735744

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.019656
• LogD (pH = 7.4): 4.019656
• Log P: 4.019656
• Molar Refractivity: 49.2665 cm^3
• Polarizability: 19.158918 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/20mm; 120-122°C/15mm; 120-122°C/15mm
• Density: 1.82

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 99%