1-iodo-3,5-dimethylbenzene

• ChemBase ID: 87559
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: Ic1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)I
• InChI: InChI=1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• InChIKey: ZLMKEENUYIUKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3,5-dimethylbenzene
• IUPAC Traditional name: 1-iodo-3,5-dimethylbenzene
• Synonyms: 1,3-Dimethyl-5-iodobenzene; 5-Iodo-m-xylene; 3,5-Dimethyliodobenzene; 1-Iodo-3,5-dimethylbenzene; 1-Iodo-3,5-dimethylbenzene; 5-Iodo-m-xylene; 1-Iodo-3,5-dimethylbenzene; 5-碘间二甲苯; 3,5-二甲基-1-碘苯; 5-碘间二甲苯

Database IDs

• CAS Number: 22445-41-6
• EC Number: 000-000-0
• MDL Number: MFCD00060659
• Beilstein Number: 2039353
• PubChem SID: 162074599; 24864461
• PubChem CID: 140924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.929033
• LogD (pH = 7.4): 3.929033
• Log P: 3.929033
• Molar Refractivity: 49.5029 cm^3
• Polarizability: 18.92059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229°C; 92-94 °C/3 mmHg(lit.); 92-94°C/3mm
• Flash Point: >110°C(230°F); >113°C; 113 °C; 235.4 °F
• Density: 1.608; 1.608 g/mL at 25 °C(lit.); 1.610
• Refractive Index: 1.594; 1.5950; n20/D 1.594(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3)2C6H3I

DETAILS

Sigma Aldrich - 392510

Packaging
5, 25 mL in glass bottle