4-iodobutanoic acid

• ChemBase ID: 150493
• Molecular Formular: C4H7IO2
• Molecular Mass: 214.00165
• Monoisotopic Mass: 213.94907746
• SMILES: C(CC(=O)O)CI
• Canonical SMILES: ICCCC(=O)O
• InChI: InChI=1S/C4H7IO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
• InChIKey: HALXOXQZONRCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobutanoic acid
• IUPAC Traditional name: 4-iodobutanoic acid
• Synonyms: 4-Iodobutyric acid; 4-碘丁酸

Database IDs

• CAS Number: 7425-27-6
• MDL Number: MFCD00015852
• PubChem SID: 24868824; 162244654
• PubChem CID: 3354774

CALCULATED PROPERTIES

• Acid pKa: 3.7433465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3014816
• LogD (pH = 7.4): -1.832042
• Log P: 1.455445
• Molar Refractivity: 35.0835 cm^3
• Polarizability: 13.981099 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: I(CH2)3CO2H

DETAILS

Sigma Aldrich - 453560

Packaging
1 g in glass bottle