1-iodo-3-methylbenzene

• ChemBase ID: 9845
• Molecular Formular: C7H7I
• Molecular Mass: 218.03495
• Monoisotopic Mass: 217.95924822
• SMILES: c1cc(cc(c1)C)I
• Canonical SMILES: Cc1cccc(c1)I
• InChI: InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• InChIKey: VLCPISYURGTGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-methylbenzene
• IUPAC Traditional name: benzene, 1-iodo-3-methyl-
• Synonyms: 1-Iodo-3-methylbenzene; 3-Iodotoluene; 3-Iodotoluene; 3-Iodotoluene 98%; 3-Iodotoluene 96%; 3-碘代甲苯; 3-碘甲苯

Database IDs

• CAS Number: 625-95-6
• EC Number: 210-918-5
• MDL Number: MFCD00001050
• Beilstein Number: 1903634
• PubChem SID: 160973152; 24847977
• PubChem CID: 12268

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: 17.180544 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -27°C; -27°C
• Boiling Point: 80-82 °C/10 mmHg(lit.); 80-82°C/10mm; 80-82°C/10mm
• Flash Point: 181.4 °F; 82°C; 82°C(179°F); 83 °C
• Density: 1.698; 1.698 g/mL at 25 °C(lit.)
• Refractive Index: 1.6040; n20/D 1.604(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• RTECS: DA3440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 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%; 99%
• Linear Formula: CH3C6H4I

DETAILS

Sigma Aldrich - 130737

Packaging
25 g in glass bottle