methyl 2-iodobenzoate

• ChemBase ID: 8510
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1ccc(c(c1)C(=O)OC)I
• Canonical SMILES: COC(=O)c1ccccc1I
• InChI: InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
• InChIKey: BXXLTVBTDZXPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodobenzoate
• IUPAC Traditional name: methyl 2-iodobenzoate
• Synonyms: Methyl 2-iodobenzoate; 2-Iodobenzoic acid methyl ester; Methyl 2-iodobenzoate; 2-碘苯甲酸甲酯

Database IDs

• CAS Number: 610-97-9
• EC Number: 210-243-6
• MDL Number: MFCD00016351
• Beilstein Number: 2206859
• PubChem SID: 24877921; 160971817
• PubChem CID: 69132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9056673
• LogD (pH = 7.4): 2.9056673
• Log P: 2.9056673
• Molar Refractivity: 51.4458 cm^3
• Polarizability: 19.989206 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150 °C/10 mmHg(lit.); 149-150°C/10mm; 274°C
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.730; 1.784; 1.784 g/mL at 25 °C(lit.)
• Refractive Index: 1.604; 1.6040; n20/D 1.604(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: 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: 97%; 98%; 99%
• Linear Formula: IC6H4CO2CH3

DETAILS

Sigma Aldrich - 532851

Packaging
50, 250 g in glass bottle

REFERENCES

• For Pd-catalyzed annulation to give an isocoumarin, see 4,4-Dimethyl-2-pentyne, L10210.