methyl 3-chloro-5-iodobenzoate

• ChemBase ID: 79514
• Molecular Formular: C8H6ClIO2
• Molecular Mass: 296.48951
• Monoisotopic Mass: 295.91010511
• SMILES: O(C(=O)c1cc(cc(c1)I)Cl)C
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1)I
• InChI: InChI=1S/C8H6ClIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChIKey: ZDSIXLJPASGHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-iodobenzoate
• IUPAC Traditional name: methyl 3-chloro-5-iodobenzoate
• Synonyms: Methyl 3-chloro-5-iodobenzoate; 3-Chloro-5-iodobenzoic acid methyl ester; Methyl 3-chloro-5-iodobenzoate; 3-氯-5-碘苯甲酸甲酯

Database IDs

• CAS Number: 289039-85-6
• MDL Number: MFCD00673018
• PubChem SID: 162044277
• PubChem CID: 24721134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.509712
• LogD (pH = 7.4): 3.509712
• Log P: 3.509712
• Molar Refractivity: 56.2506 cm^3
• Polarizability: 21.97919 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 41-43°C
• Hydrophobicity(logP): 3.947

Safety Information

• Storage Warning: Irritant
• 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: 95%; 98%