5-chloro-2-hydroxy-3-methylbenzaldehyde

• ChemBase ID: 78854
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=Cc1c(c(cc(c1)Cl)C)O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1O)C
• InChI: InChI=1S/C8H7ClO2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-4,11H,1H3
• InChIKey: NSKZAOKQZDLHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-methylbenzaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-methylbenzaldehyde
• Synonyms: 5-Chloro-2-hydroxy-3-methylbenzaldehyde 98%; 5-chloro-2-hydroxy-3-methylbenzaldehyde; 5-Chloro-3-methylsalicylaldehyde; 5-Chloro-2-hydroxy-3-methylbenzaldehyde; 5-氯-2-羟基-3-甲基苯甲醛

Database IDs

• CAS Number: 23602-63-3
• EC Number: 000-000-0
• MDL Number: MFCD00275687
• Beilstein Number: 2249708
• PubChem SID: 162043617
• PubChem CID: 2774358

CALCULATED PROPERTIES

• Acid pKa: 8.2388935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1488628
• LogD (pH = 7.4): 3.0913165
• Log P: 3.149649
• Molar Refractivity: 44.4689 cm^3
• Polarizability: 16.489763 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 59°C; 69-70°C
• Hydrophobicity(logP): 3.004

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: 95%; 97%