4-formyl-3-hydroxybenzoic acid

• ChemBase ID: 141980
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c1cc(c(cc1C(=O)O)O)C=O
• Canonical SMILES: O=Cc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C8H6O4/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-4,10H,(H,11,12)
• InChIKey: FDDHFCWYCKQKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-formyl-3-hydroxybenzoic acid
• Synonyms: 4-Formyl-3-hydroxybenzoic acid; 4-Formyl-3-hydroxybenzoic acid; 4-甲酰-3-羟基苯甲酸

Database IDs

• CAS Number: 619-12-5
• MDL Number: MFCD05865188
• PubChem SID: 24882555; 162236212
• PubChem CID: 317508

CALCULATED PROPERTIES

• Acid pKa: 3.6004615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20566787
• LogD (pH = 7.4): -1.6941615
• Log P: 1.6897657
• Molar Refractivity: 41.8791 cm^3
• Polarizability: 15.245333 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6O4

DETAILS

Sigma Aldrich - 633461

Packaging
1, 5 g in glass bottle