ethyl 2-iodobenzoate

• ChemBase ID: 15105
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c1ccc(c(c1)C(=O)OCC)I
• Canonical SMILES: CCOC(=O)c1ccccc1I
• InChI: InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
• InChIKey: QOUFDDUDXYJWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-iodobenzoate
• IUPAC Traditional name: ethyl 2-iodobenzoate
• Synonyms: Ethyl 2-iodobenzoate; 2-Iodobenzoic acid ethyl ester; Ethyl 2-iodobenzoate; 2-(Ethoxycarbonyl)iodobenzene; 2-碘苯甲酸乙酯

Database IDs

• CAS Number: 1829-28-3
• MDL Number: MFCD00051796
• Beilstein Number: 2084297
• PubChem SID: 160978412
• PubChem CID: 2829347

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: 21.789318 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-165°C/23mm; 163-165°C/23mm
• Refractive Index: 1.5840

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%