methyl 3-iodo-4-methylbenzoate

• ChemBase ID: 76902
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: Ic1c(ccc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)C
• InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
• InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-4-methylbenzoate
• IUPAC Traditional name: methyl 3-iodo-4-methylbenzoate
• Synonyms: 2-Iodo-4-(methoxycarbonyl)toluene; Methyl 3-iodo-p-toluate; Methyl 3-iodo-4-methylbenzoate; 3-Iodo-4-methylbenzoic acid methyl ester; Methyl 3-iodo-4-methylbenzoate; 3-碘-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 90347-66-3
• MDL Number: MFCD00230583
• PubChem SID: 162041801
• PubChem CID: 13614033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4190886
• LogD (pH = 7.4): 3.4190886
• Log P: 3.4190886
• Molar Refractivity: 56.487 cm^3
• Polarizability: 21.718264 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-29°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%