5-chloro-2-hydroxy-3-methoxybenzaldehyde

• ChemBase ID: 151771
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COc1cc(cc(c1O)C=O)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1O)C=O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
• InChIKey: PQKYPMGTDHNSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-methoxybenzaldehyde
• Synonyms: 5-Chloro-2-hydroxy-3-methoxybenzaldehyde; 5-chloro-2-hydroxy-3-methoxybenzaldehyde; 5-氯-2-羟基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 7740-05-8
• MDL Number: MFCD01103568
• PubChem SID: 162245919; 24880501
• PubChem CID: 5151086

CALCULATED PROPERTIES

• Acid pKa: 8.417423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4780357
• LogD (pH = 7.4): 2.4390628
• Log P: 2.4785562
• Molar Refractivity: 45.8909 cm^3
• Polarizability: 17.293531 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H2Cl(OH)CHO

DETAILS

Sigma Aldrich - 569410

Packaging
1, 5 g in glass bottle