1-chloro-2-iodo-3-methylbenzene

• ChemBase ID: 68812
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1(c(c(ccc1)Cl)I)C
• Canonical SMILES: Ic1c(C)cccc1Cl
• InChI: InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
• InChIKey: FTGLKPMFTLNUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5100-98-1
• EC Number: 000-000-0
• MDL Number: MFCD00051756
• Beilstein Number: 2961541
• PubChem SID: 162034542
• PubChem CID: 138414

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: 19.176151 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-29°C
• Boiling Point: 134-136°C/20mm

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%; 98%