2-bromo-5-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 67377
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)c1c(cc(c(c1)O)OC)Br
• Canonical SMILES: COc1cc(Br)c(cc1O)C=O
• InChI: InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3
• InChIKey: AHYSXUDLJOFNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-5-hydroxy-4-methoxybenzaldehyde
• Synonyms: 2-Bromo-5-hydroxy-4-methoxybenzaldehyde; 5-Bromoisovanillin; 2-Bromo-5-hydroxy-4-methoxybenzaldehyde; 4-Bromo-5-formyl-2-methoxyphenol; 5-Bromo-4-formyl-2-hydroxyanisole; 2-Bromo-5-hydroxy-4-methoxybenzaldehyde 95%; 5-溴异香草醛; 2-溴-5-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 2973-59-3
• MDL Number: MFCD00195552
• Beilstein Number: 1942858
• PubChem SID: 162033112; 24850447
• PubChem CID: 616068

CALCULATED PROPERTIES

• Acid pKa: 8.959353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9931145
• LogD (pH = 7.4): 1.9815348
• Log P: 1.9932642
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.319506 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); 95+%
• Grade: technical
• Empirical Formula (Hill Notation): C8H7BrO3

DETAILS

Sigma Aldrich - 17347

Packaging
5, 25 g in poly bottle