4-iodo-1,2-dimethylbenzene

• ChemBase ID: 9921
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: c1(C)c(C)cc(I)cc1
• Canonical SMILES: Ic1ccc(c(c1)C)C
• InChI: InChI=1S/C8H9I/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
• InChIKey: CSFRCLYFVINMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,2-dimethylbenzene
• IUPAC Traditional name: 4-iodo-1,2-dimethylbenzene
• Synonyms: 4-Iodo-o-xylene; 4-Iodo-o-xylene; 1,2-Dimethyl-4-iodobenzene; 1-Iodo-3,4-dimethylbenzene; 4-iodo-1,2-dimethylbenzene; 1,2-Dimethyl-4-iodobenzene; 4-Iodo-1,2-dimethylbenzene; 4-Iodo-o-xylene; 4-碘邻二甲苯; 3,4-二甲基-1-碘苯; 4-碘代邻二甲苯

Database IDs

• CAS Number: 31599-61-8
• EC Number: 000-000-0
• MDL Number: MFCD00040989
• Beilstein Number: 1905729
• PubChem SID: 24864459; 160973228
• PubChem CID: 141646

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: 18.920378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108 °C/13 mmHg(lit.); 106-108°C/13mm; 231-233°C; 92-94°C/2mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.63; 1.633; 1.633 g/mL at 25 °C(lit.)
• Refractive Index: 1.6020; 1.603; n20/D 1.603(lit.)

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: 26-36; 26-37
• TSCA Listed: false; 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: 97%; 98%; 98+%; 99%
• Linear Formula: (CH3)2C6H3I

DETAILS

Sigma Aldrich - 392499

Packaging
10, 50 mL in glass bottle