ethyl 3-iodobenzoate

• ChemBase ID: 15104
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: C(=O)(c1cccc(c1)I)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)I
• InChI: InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: POGCXCWRMMXDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodobenzoate
• IUPAC Traditional name: ethyl 3-iodobenzoate
• Synonyms: Ethyl 3-iodobenzoate; Ethyl 3-iodobenzoate; 3-Iodobenzoic Acid Ethyl Ester; 3-(Ethoxycarbonyl)iodobenzene; 3-(Ethoxycarbonyl)phenyl Iodide; Ethyl 3-Iodobenzoate; Ethyl m-Iodobenzoate; Ethyl-3-iodobenzoate; 3-碘苯甲酸乙酯

Database IDs

• CAS Number: 58313-23-8
• MDL Number: MFCD00044769
• Beilstein Number: 2089064
• PubChem SID: 160978411; 24877634
• PubChem CID: 143542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2624753
• LogD (pH = 7.4): 3.2624753
• Log P: 3.2624753
• Molar Refractivity: 56.1944 cm^3
• Polarizability: 21.785467 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-161°C/38mm; 272 °C(lit.); 272°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.64 g/mL at 25 °C(lit.); 1.66; 1.660
• Refractive Index: 1.5815; 1.5820; n20/D 1.581(lit.)

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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: IC6H4CO2C2H5

DETAILS

Sigma Aldrich - 528994

Packaging
25 g in glass bottle