1-chloro-3-iodo-2-methylbenzene

• ChemBase ID: 7679
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1ccc(c(c1I)C)Cl
• Canonical SMILES: Cc1c(Cl)cccc1I
• InChI: InChI=1S/C7H6ClI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: OEHHXVIJMCMYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-iodo-2-methylbenzene
• IUPAC Traditional name: 1-chloro-3-iodo-2-methylbenzene
• Synonyms: 3-Chloro-2-methyliodobenzene; 2-Chloro-6-iodotoluene; 2-Chloro-6-iodotoluene; 1-Chloro-3-iodo-2-methylbenzene; 2-氯-6-碘甲苯

Database IDs

• CAS Number: 42048-11-3
• MDL Number: MFCD00019013
• Beilstein Number: 2433704
• PubChem SID: 160970986
• PubChem CID: 2757617

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: 19.160088 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11°C
• Boiling Point: 117°C/20mm; 119-120°C/15mm
• Density: 1.82; 1.820
• Refractive Index: 1.6273

Safety Information

• Storage Warning: IRRITANT; Irritant; 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%; 99%