2-(bromomethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 139573
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1ccc2c(c1)OCC(O2)CBr
• Canonical SMILES: BrCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
• InChIKey: QYLFKNVZIFTCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 2-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine; 2-Bromomethyl-1,4-benzodioxane; 2-溴甲基-1,4-苯并二噁烷

Database IDs

• CAS Number: 2164-34-3
• EC Number: 218-503-0
• MDL Number: MFCD00044831
• Beilstein Number: 150154
• PubChem SID: 24882500; 162233821
• PubChem CID: 98333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3961306
• LogD (pH = 7.4): 2.3961306
• Log P: 2.3961306
• Molar Refractivity: 49.0124 cm^3
• Polarizability: 19.240133 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-146°C/8mm; 250-251 °C(lit.)
• Density: 1.533 g/mL at 25 °C(lit.)
• Refractive Index: 1.5745; n20/D 1.5720(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36-51/53
• Safety Statements: 23-26-37; 26-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H9BrO2

DETAILS

Sigma Aldrich - 632643

Packaging
1, 5 g in glass bottle