1,3-dibromo-5-methoxybenzene

• ChemBase ID: 88804
• Molecular Formular: C7H6Br2O
• Molecular Mass: 265.92994
• Monoisotopic Mass: 263.87853881
• SMILES: Brc1cc(cc(c1)Br)OC
• Canonical SMILES: COc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H6Br2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: OQZAQBGJENJMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-methoxybenzene
• IUPAC Traditional name: 1,3-dibromo-5-methoxybenzene
• Synonyms: 1,3-Dibromo-5-methoxybenzene; 3,5-Dibromoanisole; 3,5-Dibromoanisole; 1,3-Dibromo-5-methoxybenzene; 3,5-二溴苯甲醚

Database IDs

• CAS Number: 74137-36-3
• MDL Number: MFCD02258848
• PubChem SID: 162075710
• PubChem CID: 11021812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3530798
• LogD (pH = 7.4): 3.3530798
• Log P: 3.3530798
• Molar Refractivity: 47.7668 cm^3
• Polarizability: 18.734276 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C; 34-38°C
• Boiling Point: 124°C/9.75mm
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3Br2

DETAILS

Sigma Aldrich - 675830

Packaging
1 g in glass bottle