3-formyl-4-hydroxybenzoic acid

• ChemBase ID: 141911
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c1cc(c(cc1C(=O)O)C=O)O
• Canonical SMILES: O=Cc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)
• InChIKey: NXZBZWZORYEIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 584-87-2
• MDL Number: MFCD00016595
• PubChem SID: 162236144; 24882556
• PubChem CID: 271761

CALCULATED PROPERTIES

• Acid pKa: 4.2381706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4068113
• LogD (pH = 7.4): -1.3446114
• Log P: 1.6897657
• Molar Refractivity: 41.8791 cm^3
• Polarizability: 15.244362 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• 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: 97%
• Empirical Formula (Hill Notation): C8H6O4

DETAILS

Sigma Aldrich - 633488

Packaging
1, 5 g in glass bottle