methyl 4-bromo-2-methoxybenzoate

• ChemBase ID: 142268
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: COc1cc(ccc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccc(cc1OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: WPGAGRPPDYAZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-bromo-2-methoxybenzoate
• Synonyms: Methyl 4-bromo-2-methoxybenzoate; Methyl 4-bromo-2-methoxybenzoate; 4-Bromo-2-methoxybenzoic acid methyl ester; 4-溴-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 139102-34-4
• MDL Number: MFCD06797867
• PubChem SID: 24883409; 24883928; 162236498
• PubChem CID: 15128242

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.587804
• LogD (pH = 7.4): 2.587804
• Log P: 2.587804
• Molar Refractivity: 52.1693 cm^3
• Polarizability: 20.188408 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Apperance: low-melting solid
• Melting Point: 32-34°C; 33 °C(lit.)
• Boiling Point: 100-108 °C/0.01 mmHg(lit.); 100-108°C/0.1mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F

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; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; 98%
• Grade: puriss.
• Linear Formula: BrC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 653098

Packaging
1 g in glass bottle

Sigma Aldrich - 647594

Packaging
1, 10 g in glass bottle