2-bromo-5-methoxybenzaldehyde

• ChemBase ID: 6947
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1(ccc(c(c1)C=O)Br)OC
• Canonical SMILES: COc1ccc(c(c1)C=O)Br
• InChI: InChI=1S/C8H7BrO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
• InChIKey: XNHKTMIWQCNZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-5-methoxybenzaldehyde
• Synonyms: 2-Bromo-5-methoxybenzaldehyde; 3-Methoxy-6-bromobenzaldehyde; 2-Bromo-5-methoxybenzaldehyde; 4-Bromo-3-formylanisole; 3-甲氧基-6-溴苯甲醛; 2-溴-5-甲氧基苯甲醛

Database IDs

• CAS Number: 7507-86-0
• MDL Number: MFCD00463817
• PubChem SID: 160970254
• PubChem CID: 344480

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: 17.618057 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-76 °C; 71-76°C
• Hydrophobicity(logP): 2.679

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 702390

Packaging
1, 5 g in glass bottle