2,4,6-tribromo-3-hydroxybenzaldehyde

• ChemBase ID: 302103
• Molecular Formular: C7H3Br3O2
• Molecular Mass: 358.80952
• Monoisotopic Mass: 355.76831534
• SMILES: c1c(c(c(c(c1Br)O)Br)C=O)Br
• Canonical SMILES: O=Cc1c(Br)cc(c(c1Br)O)Br
• InChI: InChI=1S/C7H3Br3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H
• InChIKey: FAWOIFAFFUDNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-3-hydroxybenzaldehyde
• IUPAC Traditional name: 2,4,6-tribromo-3-hydroxybenzaldehyde
• Synonyms: 2,4,6-Tribromo-3-hydroxybenzaldehyde; 3-Hydroxy-2,4,6-tribromobenzaldehyde; 3-羟基-2,4,6-三溴苯甲醛

Database IDs

• CAS Number: 2737-22-6
• MDL Number: MFCD00017320
• Beilstein Number: 2098037

CALCULATED PROPERTIES

• Acid pKa: 5.8069773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5161462
• LogD (pH = 7.4): 2.209693
• Log P: 3.6884408
• Molar Refractivity: 57.4913 cm^3
• Polarizability: 22.113983 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU6900000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%