1-bromo-3-methoxybenzene

• ChemBase ID: 78688
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: O(c1cc(ccc1)Br)C
• Canonical SMILES: COc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: PLDWAJLZAAHOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxybenzene
• IUPAC Traditional name: 1-bromo-3-methoxybenzene
• Synonyms: m-BROMOANISOLE; 3-Methoxy-1-bromobenzene; 3-Methoxybromobenzene; 3-Methoxyphenyl Bromide; NSC 82293; m-Anisyl Bromide; m-Bromoanisole; m-Bromomethoxybenzene; m-Methoxyphenyl Bromide; 3-Bromoanisole; 1-Bromo-3-methoxybenzene; 3-Bromoanisole 99%; 3-Bromoanisole; 1-Bromo-3-methoxybenzene; 1-溴-3-甲氧基苯; 3-溴苯甲醚

Database IDs

• CAS Number: 2398-37-0
• EC Number: 219-264-5
• MDL Number: MFCD00000081
• Beilstein Number: 1524687
• PubChem SID: 24891849; 162043451; 24849990
• PubChem CID: 16971

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: 15.651984 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless Clear Liquid
• Melting Point: ca 2°C
• Boiling Point: 210-211 °C(lit.); 210-211°C; 210-211°C
• Flash Point: 208.4 °F; 93°C; 93°C(199°F); 98 °C
• Density: 1.477; 1.477 g/mL at 25 °C(lit.); 1.489; 1.490 g/mL at 20 °C
• Refractive Index: 1.5640; n20/D 1.563; n20/D 1.563(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Impurities: ≤0.5% 4-bromoanisole
• Linear Formula: BrC6H4OCH3

DETAILS

MP Biomedicals - 05202321

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B56498

Packaging
25, 100 g in glass bottle