1-bromo-2-methoxybenzene

• ChemBase ID: 8537
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1ccc(c(c1)OC)Br
• Canonical SMILES: COc1ccccc1Br
• InChI: InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: HTDQSWDEWGSAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-2-methoxybenzene
• Synonyms: 1-Bromo-2-methoxybenzene; 2-Bromoanisole; 2-Methoxybromobenzene; 2-Bromoanisole; 1-bromo-2-methoxybenzene; 1-溴-2-甲氧基苯; 2-溴苯甲醚

Database IDs

• CAS Number: 578-57-4
• EC Number: 209-425-8
• MDL Number: MFCD00000064
• Beilstein Number: 1859996
• PubChem SID: 24849985; 24849800; 160971844
• PubChem CID: 11358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5843272
• LogD (pH = 7.4): 2.5843272
• Log P: 2.5843272
• Molar Refractivity: 40.144 cm^3
• Polarizability: 15.658831 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0 - 2°C; 2 °C(lit.); 2°C; 2-3°C; 2-3°C
• Boiling Point: 220-222°C; 220-223°C; 223 °C(lit.); 223°C
• Flash Point: 208.4 °F; 96°C; 96°C(204°F); 98 °C
• Density: 1.502; 1.502 g/mL at 25 °C(lit.); 1.511
• Refractive Index: 1.574; 1.5740; n20/D 1.573; n20/D 1.573(lit.)
• Hydrophobicity(logP): 2.834

Safety Information

• Storage Warning: Irritant/Light Sensitive
• RTECS: BZ8500000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: true; 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Contains: silver wool as stabilizer
• Linear Formula: BrC6H4OCH3

DETAILS

Sigma Aldrich - 159239

Packaging
25, 100 g in glass bottle