1-iodo-2,4-dimethylbenzene

• ChemBase ID: 9920
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: Ic1c(C)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)I
• InChI: InChI=1S/C8H9I/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3
• InChIKey: BUNKQJAMHYKQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,4-dimethylbenzene
• IUPAC Traditional name: benzene, 1-iodo-2,4-dimethyl-
• Synonyms: 4-Iodo-m-xylene; 1-Iodo-2,4-dimethylbenzene; 4-Iodo-m-xylene; 4-Iodo-m-xylene; 2,4-Dimethyl-1-iodobenzene; 2,4-Dimethyliodobenzene 98%; 1-Iodo-2,4-dimethylbenzene; 4-碘间二甲基苯; 4-碘间二甲苯; 2,4-二甲基-1-碘苯

Database IDs

• CAS Number: 4214-28-2
• EC Number: 224-141-4
• MDL Number: MFCD00013706
• Beilstein Number: 1422602
• PubChem SID: 160973227; 24864460
• PubChem CID: 77885

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: 18.922037 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/5 mmHg(lit.); 105-108°C/5mm; 231-232°C; 232°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.628; 1.628 g/mL at 25 °C(lit.); 1.63
• Refractive Index: 1.5980; n20/D 1.598(lit.)

Safety Information

• Storage Warning: IRRITANT; 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: true; 是
• 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%
• Linear Formula: (CH3)2C6H3I