5-bromo-1,2,3-trimethoxybenzene

• ChemBase ID: 69964
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: c1(cc(c(c(c1)OC)OC)OC)Br
• Canonical SMILES: COc1c(OC)cc(cc1OC)Br
• InChI: InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
• InChIKey: XAOOZMATJDXDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-bromo-1,2,3-trimethoxybenzene
• Synonyms: 1-Bromo-3,4,5-trimethoxybenzene; 5-Bromo-1,2,3-trimethoxybenzene; 1-Bromo-3,4,5-trimethoxybenzene 97%; 1-Bromo-3,4,5-trimethoxybenzene; 3,4,5-Trimethoxybromobenzene; 1-溴-3,4,5-三甲氧基苯; 5-溴-1,2,3-三甲氧基苯

Database IDs

• CAS Number: 2675-79-8
• EC Number: 220-223-9
• MDL Number: MFCD00017169
• PubChem SID: 162035689; 24882630
• PubChem CID: 75885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2689846
• LogD (pH = 7.4): 2.2689846
• Log P: 2.2689846
• Molar Refractivity: 53.0704 cm^3
• Polarizability: 20.781143 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 77-80°C; 78-82 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 22-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H11BrO3

DETAILS

Sigma Aldrich - 634530

Packaging
10, 100 g in glass bottle