1-iodo-2-methylbenzene

• ChemBase ID: 9844
• Molecular Formular: C7H7I
• Molecular Mass: 218.03495
• Monoisotopic Mass: 217.95924822
• SMILES: c1ccc(c(c1)C)I
• Canonical SMILES: Cc1ccccc1I
• InChI: InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
• InChIKey: RINOYHWVBUKAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methylbenzene
• IUPAC Traditional name: O-iodotoluene
• Synonyms: 2-Iodotoluene; 1-Iodo-2-methylbenzene; 2-Iodotoluene; o-IODOTOLUENE; 1-Iodo-2-methylbenzene; 2-碘代甲苯; 2-碘甲苯

Database IDs

• CAS Number: 615-37-2
• EC Number: 210-422-9
• MDL Number: MFCD00001042
• Beilstein Number: 1634294
• PubChem SID: 160973151; 24895921
• PubChem CID: 5128

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: 17.18211 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-212°C; 210-212°C; 211 °C(lit.); 211°C
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.713; 1.713 g/mL at 25 °C(lit.)
• Refractive Index: 1.608; 1.6080; 1.6090; n20/D 1.608(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; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• 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%
• Linear Formula: CH3C6H4I

DETAILS

MP Biomedicals - 05207974

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I11704

Packaging
5, 25 g in glass bottle

REFERENCES

• Conversion to the organozinc reagent and cross-coupling with 1-bromo-4-nitrobenzene, catalyzed by Tetrakis(triphenylphosphine)palladium(0), 10548, gives 2-methyl-4'-nitrobiphenyl. For table of examples, see: Org. Synth. Coll., 8, 430 (1993).