methyl 4-hydroxy-3-iodobenzoate

• ChemBase ID: 70076
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: C(=O)(c1cc(c(cc1)O)I)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)O
• InChI: InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
• InChIKey: PXNOLLHARLSLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-iodobenzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-iodobenzoate
• Synonyms: Methyl 4-hydroxy-3-iodobenzoate; 4-Hydroxy-3-iodobenzoic acid methyl ester; Methyl 4-hydroxy-3-iodobenzoate; 4-羟基-3-碘苯甲酸甲酯

Database IDs

• CAS Number: 15126-06-4
• MDL Number: MFCD05664378
• PubChem SID: 24882467; 162035801
• PubChem CID: 11346465

CALCULATED PROPERTIES

• Acid pKa: 7.405142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.596774
• LogD (pH = 7.4): 2.3069475
• Log P: 2.602102
• Molar Refractivity: 53.4267 cm^3
• Polarizability: 20.703539 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159 °C(lit.); 155-159°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7IO3

DETAILS

Sigma Aldrich - 631949

Packaging
5 g in glass bottle