5-bromo-2H-1,3-benzodioxole

• ChemBase ID: 88711
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: O1c2c(ccc(c2)Br)OC1
• Canonical SMILES: Brc1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
• InChIKey: FBOYMIDCHINJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-2H-1,3-benzodioxole
• Synonyms: 4-Bromo-1,2-methylenedioxybenzene; 5-Bromo-1,3-benzodioxole 99%; 4-Bromo-1,2-(methylenedioxy)benzene; 5-Bromo-1,3-benzodioxole; 1-Bromo-3,4-(methylenedioxy)benzene; 3,4-METHYLENEDIOXYBROMOBENZENE; 4-Bromo-1,2-(methylenedioxy)benzene; 5-bromo-2H-1,3-benzodioxole; 3,4-(Methylenedioxy)bromobenzene; 4-Bromo-1,2-(methylenedioxy)benzene; 5-Bromobenzo[d][1,3]dioxole; 4-溴-1,2-(亚甲基二氧基)苯; 5-溴-1,3-苯并二氧杂环戊二烯; 1-溴-3,4-(亚甲基二氧基)苯; 4-溴-1,2-亚甲基二氧苯

Database IDs

• CAS Number: 2635-13-4
• EC Number: 220-123-5
• MDL Number: MFCD00005821
• Beilstein Number: 127407
• PubChem SID: 24857332; 162075630
• PubChem CID: 75831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.365232
• LogD (pH = 7.4): 2.365232
• Log P: 2.365232
• Molar Refractivity: 39.4477 cm^3
• Polarizability: 15.720856 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228°C; 84-85°C/1mm; 85-86 °C/1 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.669; 1.669 g/mL at 25 °C(lit.)
• Refractive Index: 1.5840; n20/D 1.583; n20/D 1.583(lit.)
• Hydrophobicity(logP): 2.641

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H5BrO2

DETAILS

MP Biomedicals - 05222111

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 288314

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Lithiation can be effected at the 3-position using LDA or LTMP at 78^oC: J. Org. Chem., 64, 8004 (1999).