5-iodo-1,2,3-trimethoxybenzene

• ChemBase ID: 86866
• Molecular Formular: C9H11IO3
• Molecular Mass: 294.08631
• Monoisotopic Mass: 293.97529221
• SMILES: O(c1cc(cc(c1OC)OC)I)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)I
• InChI: InChI=1S/C9H11IO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
• InChIKey: IWPMQXOVTMABLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-iodo-1,2,3-trimethoxybenzene
• Synonyms: 5-Iodo-1,2,3-trimethoxybenzene; 3,4,5-Trimethoxyiodobenzene; 5-Iodo-1,2,3-trimethoxybenzene; 3,4,5-三甲氧基碘苯; 5-碘-1,2,3-三甲氧基苯

Database IDs

• CAS Number: 25245-29-8
• EC Number: 000-000-0
• MDL Number: MFCD01318153
• Beilstein Number: 1529690
• PubChem SID: 162073982
• PubChem CID: 298133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4291766
• LogD (pH = 7.4): 2.4291766
• Log P: 2.4291766
• Molar Refractivity: 58.8101 cm^3
• Polarizability: 23.141544 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 98+%
• Empirical Formula (Hill Notation): C9H11IO3

DETAILS

Sigma Aldrich - 711535

Packaging
1, 5 g in glass bottle