2-chloro-4-iodo-1-methylbenzene

• ChemBase ID: 7503
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1c(cc(c(c1)C)Cl)I
• Canonical SMILES: Ic1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6ClI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: PJYASWQMTNNSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83846-48-4
• EC Number: 281-024-0
• MDL Number: MFCD00040872
• Beilstein Number: 3234854
• PubChem SID: 160970810
• PubChem CID: 2801329

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: 19.158752 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/15mm; 145°C/35mm; 145°C/35mm
• Density: 1.80; 1.800
• Refractive Index: 1.6210; 1.6211

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• 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: 98%