2-iodo-1,3-dimethylbenzene

• ChemBase ID: 9923
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: c1cc(c(c(c1)C)I)C
• Canonical SMILES: Cc1cccc(c1I)C
• InChI: InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
• InChIKey: QTUGGVBKWIYQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,3-dimethylbenzene
• IUPAC Traditional name: benzene, 2-iodo-1,3-dimethyl-
• Synonyms: 2-Iodo-m-xylene; 2-iodo-1,3-dimethylbenzene; 1,3-Dimethyl-2-iodobenzene; 2-Iodo-1,3-dimethylbenzene; 2-Iodo-m-xylene; 2-Iodo-m-xylene; 2-Iodo-1,3-dimethylbenzene; 1,3-Dimethyl-2-iodobenzene; 2-碘代间二甲苯; 2-碘间二甲苯; 1,3-二甲基-2-碘苯

Database IDs

• CAS Number: 608-28-6
• MDL Number: MFCD00019012
• Beilstein Number: 1857414
• PubChem SID: 24881651; 160973230
• PubChem CID: 69097

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: 18.923746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223-224 °C(lit.); 230-231°C; 58-59°C/0.5mm
• Flash Point: 102 °C; 110°C(230°F); 215.6 °F
• Density: 1.608 g/mL at 25 °C(lit.); 1.620; 1.63
• Refractive Index: 1.6025; n20/D 1.6030(lit.)

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 97%; 98%
• Linear Formula: IC6H3(CH3)2

DETAILS

Sigma Aldrich - 596795

Packaging
1, 5 g in glass bottle