2,4,6-trihydroxybenzoic acid

• ChemBase ID: 111466
• Molecular Formular: C7H6O5
• Molecular Mass: 170.11954
• Monoisotopic Mass: 170.02152329
• SMILES: OC(=O)c1c(O)cc(O)cc1O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
• InChIKey: IBHWREHFNDMRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trihydroxybenzoic acid
• IUPAC Traditional name: 2,4,6-trihydroxybenzoic acid
• Synonyms: 2,4,6-TRIHYDROXYBENZOIC ACID; PGCA; Phloroglucinic acid; Acetylphloroglucinol; Phloroglucinol carboxylic acid

Database IDs

• CAS Number: 83-30-7
• EC Number: 201-467-5
• PubChem SID: 162096836
• PubChem CID: 66520
• Wikipedia Title: Phloroglucinol_carboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.8289562
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2734567
• LogD (pH = 7.4): -1.5066459
• Log P: 2.0201328
• Molar Refractivity: 39.2569 cm^3
• Polarizability: 14.655692 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219321

MP Biomedicals Rare Chemical collection