5-formyl-2-hydroxybenzoic acid

• ChemBase ID: 72015
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c1c(ccc(c1C(=O)O)O)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
• InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-formyl-2-hydroxybenzoic acid
• Synonyms: 5-Formyl-2-hydroxybenzoic acid; 2-Hydroxy-5-formylbenzoic acid; 5-Formylsalicylic acid; U - 2-Hexanone; 2-羟基-5-甲酰苯甲酸; 5-甲酰水杨酸; 丁基甲基酮; 2-己酮

Database IDs

• CAS Number: 591-78-6; 616-76-2
• EC Number: 210-492-0
• MDL Number: MFCD00006945
• Beilstein Number: 2640881
• PubChem SID: 24894794; 162037258; 24871358
• PubChem CID: 69226

CALCULATED PROPERTIES

• Acid pKa: 2.6225643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1008613
• LogD (pH = 7.4): -1.8161536
• Log P: 1.6897657
• Molar Refractivity: 41.8791 cm^3
• Polarizability: 15.244591 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brownish-yellow powder
• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (T); 95%
• Grade: purum
• Linear Formula: HCOC6H3-2-(OH)CO2H

DETAILS

Sigma Aldrich - F17601

Packaging
5 g in glass bottle