1-chloro-4-iodo-2-methylbenzene

• ChemBase ID: 68531
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1(c(ccc(c1)I)Cl)C
• Canonical SMILES: Ic1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6ClI/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: MMBDKGFWRIYSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116632-41-8
• MDL Number: MFCD03093903
• PubChem SID: 24877644; 162034262
• PubChem CID: 4200996

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: 19.157022 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239 °C(lit.); 239°C
• Flash Point: 110 °C; 230 °F
• Density: 1.81; 1.81 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.624(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H3(I)CH3

DETAILS

Sigma Aldrich - 529087

Packaging
10 g in glass bottle