3,5-dichloro-2-hydroxybenzaldehyde

• ChemBase ID: 73984
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: Oc1c(cc(cc1Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: FABVMBDCVAJXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-2-hydroxybenzaldehyde
• Synonyms: 3,5-Dichlorosalicylaldehyde; 3,5-Dichloro-2-hydroxybenzaldehyde; 3,5-DICHLOROSALICYLALDEHYDE; 3,5-Dichloro-2-hydroxybenzaldehyde; 3,5-二氯水杨醛; 3,5-二氯-2-羟基苯甲醛

Database IDs

• CAS Number: 90-60-8
• EC Number: 202-005-5
• MDL Number: MFCD00003320
• Beilstein Number: 973391
• PubChem SID: 24855836; 162038903
• PubChem CID: 66660

CALCULATED PROPERTIES

• Acid pKa: 6.4079404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.190121
• LogD (pH = 7.4): 2.2415655
• Log P: 3.2402723
• Molar Refractivity: 44.2325 cm^3
• Polarizability: 16.70712 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C; 94-97°C; 95-97 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 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%; 99%
• Linear Formula: Cl2C6H2(OH)CHO

DETAILS

MP Biomedicals - 05207954

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 261815

Packaging
5, 25 g in glass bottle