4-bromo-2-methoxybenzaldehyde

• ChemBase ID: 69673
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)c1c(cc(cc1)Br)OC
• Canonical SMILES: COc1cc(Br)ccc1C=O
• InChI: InChI=1S/C8H7BrO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: YMXQYZABFWVXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxybenzaldehyde
• IUPAC Traditional name: 4-bromo-2-methoxybenzaldehyde
• Synonyms: 4-Bromo-2-methoxybenzaldehyde; 4-Bromo-2-methoxybenzaldehyde; 4-溴-2-甲氧基苯甲醛

Database IDs

• CAS Number: 43192-33-2
• MDL Number: MFCD08276823
• PubChem SID: 162035399; 24884552
• PubChem CID: 11053041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2968295
• LogD (pH = 7.4): 2.2968295
• Log P: 2.2968295
• Molar Refractivity: 46.728 cm^3
• Polarizability: 17.617369 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C; 68 - 70°C
• Hydrophobicity(logP): 2.679

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrO2

DETAILS

Sigma Aldrich - 661880

Application
Building block in the synthesis of a nonacid degradable linker for solid-phase synthesis.1
Packaging
1, 5 g in glass bottle