3-bromo-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 53564
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(cc(cc1OC)C=O)Br)O
• Canonical SMILES: COc1cc(C=O)cc(c1O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
• InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 3-Bromo-4-hydroxy-5-methoxybenzaldehyde; 5-BROMOVANILLIN; 5-Bromovanillin; 5-Bromovanillin; 3-Bromo-4-hydroxy-5-methoxybenzaldehyde; 5-溴香草醛

Database IDs

• CAS Number: 2973-76-4
• EC Number: 221-016-6
• MDL Number: MFCD00006940
• Beilstein Number: 2049761
• PubChem SID: 162058327; 24847971
• PubChem CID: 18099

CALCULATED PROPERTIES

• Acid pKa: 6.5183725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9538587
• LogD (pH = 7.4): 1.0849063
• Log P: 1.9932642
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.323946 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 164-166 °C(lit.); 164-166°C

Safety Information

• Storage Warning: Air & Light Sensitive; 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; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H2-4-(OH)-3-(OCH3)CHO

DETAILS

MP Biomedicals - 05209719

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130605

Packaging
25 g in glass bottle