ethyl 4-iodobenzoate

• ChemBase ID: 8878
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c1c(ccc(c1)C(=O)OCC)I
• Canonical SMILES: CCOC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: YCBJOQUNPLTBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-iodobenzoate
• IUPAC Traditional name: ethyl 4-iodobenzoate
• Synonyms: Ethyl 4-iodobenzoate; Ethyl 4-iodobenzoate; 4-Iodo-benzoic Acid Ethyl Ester; 4-(Ethoxycarbonyl)phenyl Iodide; 4-Carbethoxyphenyl Iodide; 4-Ethoxycarbonyl-1-iodobenzene; 4-Iodobenzoic acid ethyl ester; 对碘苯甲酸乙酯; 4-碘苯甲酸乙酯

Database IDs

• CAS Number: 51934-41-9
• EC Number: 429-550-3
• MDL Number: MFCD00017344
• Beilstein Number: 2208568
• PubChem SID: 160972185; 24885057; 24886770; 24883160
• PubChem CID: 142891

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: 21.785246 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Light Yellow Oil
• Boiling Point: 112°C/1mm; 281-283°C; 283°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.630; 1.641 g/mL at 25 °C(lit.); 1.65; 1.660
• Refractive Index: 1.5880; n20/D 1.5880(lit.)

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38; 51/53
• Safety Statements: 26-37; 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9IO2

DETAILS

Sigma Aldrich - 641979

Packaging
5, 25 g in glass bottle