methyl 3-bromo-4-methoxybenzoate

• ChemBase ID: 136577
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: COc1ccc(cc1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)OC
• InChI: InChI=1S/C9H9BrO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
• InChIKey: ZREVPFANJBZHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-bromo-4-methoxybenzoate
• Synonyms: 3-Bromo-4-methoxybenzoic acid methyl ester; Methyl 3-bromo-4-methoxybenzoate; 3-溴对甲氧基苯甲酸甲酯; 3-溴-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 35450-37-4
• MDL Number: MFCD00210463
• PubChem SID: 24883905; 24883407; 162230847
• PubChem CID: 611662

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: 20.19284 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98°C; 98-100 °C(lit.); 98-102 °C

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Grade: puriss.
• Linear Formula: CH3OC6H3(Br)CO2CH3

DETAILS

Sigma Aldrich - 647578

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 652830

Packaging
10 g in glass bottle