2,6-dichloro-4-hydroxybenzaldehyde

• ChemBase ID: 90324
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: Clc1cc(cc(c1C=O)Cl)O
• Canonical SMILES: O=Cc1c(Cl)cc(cc1Cl)O
• InChI: InChI=1S/C7H4Cl2O2/c8-6-1-4(11)2-7(9)5(6)3-10/h1-3,11H
• InChIKey: WWFRBIPLCLSKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2,6-dichloro-4-hydroxybenzaldehyde
• Synonyms: 2,6-Dichloro-4-hydroxybenzaldehyde; 2,6-Dichloro-4-hydroxybenzaldehyde; 2,6-二氯-4-羟基苯甲醛

Database IDs

• CAS Number: 60964-09-2
• MDL Number: MFCD06797919
• PubChem SID: 162077144
• PubChem CID: 528382

CALCULATED PROPERTIES

• Acid pKa: 6.0803285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4897594
• LogD (pH = 7.4): 1.3118232
• Log P: 2.5902722
• Molar Refractivity: 44.2325 cm^3
• Polarizability: 16.722397 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-229°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• 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: 97%; 98%