methyl 4-iodo-2-methoxybenzoate

• ChemBase ID: 89206
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: O=C(c1c(cc(cc1)I)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)I
• InChI: InChI=1S/C9H9IO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: MCNOTXROWOGSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-iodo-2-methoxybenzoate
• Synonyms: 4-Iodo-2-methoxybenzoic acid methyl ester; Methyl 4-iodo-2-methoxybenzoate; Methyl 4-iodo-2-methoxybenzoate; 4-碘-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 148490-97-5
• MDL Number: MFCD06797865
• PubChem SID: 162076089
• PubChem CID: 22619468

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: 22.552284 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%