3-bromo-5-chloro-4-hydroxybenzaldehyde

• ChemBase ID: 144446
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1c(cc(c(c1Cl)O)Br)C=O
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)Br)O
• InChI: InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: ITSXSHQWMYYQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-chloro-4-hydroxybenzaldehyde
• Synonyms: 3-Bromo-5-chloro-4-hydroxybenzaldehyde; 3-bromo-5-chloro-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 1849-76-9
• MDL Number: MFCD04129026
• PubChem SID: 162238661
• PubChem CID: 3726523

CALCULATED PROPERTIES

• Acid pKa: 4.498194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7488115
• LogD (pH = 7.4): 0.7577408
• Log P: 2.75498
• Molar Refractivity: 47.0505 cm^3
• Polarizability: 17.76988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-162 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4BrClO2

DETAILS

Sigma Aldrich - 734470

Packaging
1 g in glass bottle