1-iodo-4-methylbenzene

• ChemBase ID: 9843
• Molecular Formular: C7H7I
• Molecular Mass: 218.03495
• Monoisotopic Mass: 217.95924822
• SMILES: c1c(ccc(c1)C)I
• Canonical SMILES: Cc1ccc(cc1)I
• InChI: InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
• InChIKey: UDHAWRUAECEBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-methylbenzene
• IUPAC Traditional name: benzene, 1-iodo-4-methyl-
• Synonyms: 1-Iodo-4-methylbenzene; 4-Iodotoluene; 4-Iodotoluene; 1-iodo-4-methylbenzene; 4-Iodotoluene 98%; 4-碘代甲苯; 4-碘甲苯

Database IDs

• CAS Number: 624-31-7
• EC Number: 210-841-7
• MDL Number: MFCD00001059
• Beilstein Number: 1903637
• PubChem SID: 160973150; 24881034; 24852408
• PubChem CID: 12207

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4156117
• LogD (pH = 7.4): 3.4156117
• Log P: 3.4156117
• Molar Refractivity: 44.4617 cm^3
• Polarizability: 17.180414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C; 33-35 °C; 33-35 °C(lit.); 33-35°C; 33-35°C; 34-36°C
• Boiling Point: 210-212°C; 210-212°C; 211.5 °C(lit.); 211.5°C
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 1.678
• Hydrophobicity(logP): 3.764

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H4I

DETAILS

Sigma Aldrich - 206555

Packaging
25, 100 g in glass bottle