1-bromo-2,4-dimethoxybenzene

• ChemBase ID: 52052
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: c1(c(cc(cc1)OC)OC)Br
• Canonical SMILES: COc1ccc(c(c1)OC)Br
• InChI: InChI=1S/C8H9BrO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
• InChIKey: NIUZVSQOXJIHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-bromo-2,4-dimethoxybenzene
• Synonyms: 1-Bromo-2,4-dimethoxybenzene; 2,4-Dimethoxybromobenzene; 1-BroMo-2,4-diMethoxybenzen; 1-Bromo-2,4-dimethoxybenzene; 1-溴-2,4-二甲氧基苯

Database IDs

• CAS Number: 17715-69-4
• EC Number: 241-717-0
• MDL Number: MFCD00009844
• Beilstein Number: 1867593
• PubChem SID: 24849685; 162056815
• PubChem CID: 87266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.426656
• LogD (pH = 7.4): 2.426656
• Log P: 2.426656
• Molar Refractivity: 46.6072 cm^3
• Polarizability: 18.221413 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C; 25-26 °C(lit.); 25-26°C
• Boiling Point: 153-155 °C/18 mmHg(lit.); 153-155°C/18mm; 153-155°C/18mm
• Flash Point: >110°C; 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.496; 1.507; 1.507 g/mL at 25 °C(lit.)
• Refractive Index: 1.572; 1.5720; n20/D 1.572(lit.)
• Hydrophobicity(logP): 2.854

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(OCH3)2

DETAILS

Sigma Aldrich - 157554

Packaging
25 g in glass bottle