3-iodopropanoic acid

• ChemBase ID: 150013
• Molecular Formular: C3H5IO2
• Molecular Mass: 199.97507
• Monoisotopic Mass: 199.9334274
• SMILES: C(CI)C(=O)O
• Canonical SMILES: OC(=O)CCI
• InChI: InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
• InChIKey: KMRNTNDWADEIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopropanoic acid
• IUPAC Traditional name: 3-iodopropionic acid
• Synonyms: 3-Iodopropionic acid; 3-碘丙酸

Database IDs

• CAS Number: 141-76-4
• EC Number: 205-499-0
• MDL Number: MFCD00002765
• Beilstein Number: 1699514
• PubChem SID: 24895919; 162244175
• PubChem CID: 8856

CALCULATED PROPERTIES

• Acid pKa: 3.5424125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78408056
• LogD (pH = 7.4): -2.1954963
• Log P: 1.1667838
• Molar Refractivity: 30.3285 cm^3
• Polarizability: 12.2332 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.); 80-83°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: UF4900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 99%
• Linear Formula: ICH2CH2CO2H

DETAILS

Sigma Aldrich - I10457

Other Notes
Remainder 3-chloropropionic acid
Packaging
5, 25 g in glass bottle