methyl 3-iodo-4-methoxybenzoate

• ChemBase ID: 86939
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: O=C(c1ccc(c(c1)I)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)OC
• InChI: InChI=1S/C9H9IO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
• InChIKey: GHNGBFHLUOJHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-iodo-4-methoxybenzoate
• Synonyms: methyl 3-iodo-4-methoxybenzoate; Methyl 3-iodo-4-methoxybenzoate; 3-Iodo-4-methoxybenzoic acid methyl ester; 3-碘-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 35387-93-0
• EC Number: 000-000-0
• MDL Number: MFCD00052925
• Beilstein Number: 2692711
• PubChem SID: 24877895; 162074055
• PubChem CID: 316980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.747996
• LogD (pH = 7.4): 2.747996
• Log P: 2.747996
• Molar Refractivity: 57.909 cm^3
• Polarizability: 22.56023 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95 °C(lit.); 93-95°C

Safety Information

• Storage Warning: Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H3(I)CO2CH3

DETAILS

Sigma Aldrich - 532568

Packaging
25 g in glass bottle