methyl 2-bromo-5-methoxybenzoate

• ChemBase ID: 81009
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: O=C(c1cc(ccc1Br)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
• InChIKey: VRTQLDFCPNVQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-bromo-5-methoxybenzoate
• Synonyms: Methyl 2-bromo-5-methoxybenzoate; Methyl 2-bromo-5-methoxybenzoate; 2-Bromo-5-methoxybenzoic acid methyl ester; 2-溴-5-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 35450-36-3
• EC Number: 000-000-0
• MDL Number: MFCD00051594
• Beilstein Number: 2641378
• PubChem SID: 162068128; 24884412
• PubChem CID: 2776849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.587804
• LogD (pH = 7.4): 2.587804
• Log P: 2.587804
• Molar Refractivity: 52.1693 cm^3
• Polarizability: 20.189064 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 271 °C; 271°C; 271°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.52; 1.520 g/mL at 25 °C
• Refractive Index: 1.563; 1.5640; n20/D 1.563

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/38
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 659290

Packaging
5, 25 g in glass bottle