2,6-dihydroxybenzoic acid

• ChemBase ID: 69750
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: C(=O)(c1c(cccc1O)O)O
• Canonical SMILES: OC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
• InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxybenzoic acid
• IUPAC Traditional name: 2,6-dihydroxybenzoic acid
• Synonyms: γ-Resorcylic acid; 2,6-Dihydroxybenzoic acid; gamma-Resorcylic acid; 2-Carboxyresorcinol; 2,6-Resorcylic acid; 2,6-Dihydroxybenzoic acid; γ-雷琐酸; 2,6-二羟基苯甲酸

Database IDs

• CAS Number: 303-07-1
• EC Number: 206-134-8
• MDL Number: MFCD00002462
• Beilstein Number: 2209755
• PubChem SID: 24893351; 162035475
• PubChem CID: 9338
• CHEMBL: 454808
• Chemspider ID: 8974
• Wikipedia Title: 2,6-Dihydroxybenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.5141996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0755844
• LogD (pH = 7.4): -1.2038629
• Log P: 2.323698
• Molar Refractivity: 37.276 cm^3
• Polarizability: 13.968979 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158(dec.)°C; 165 °C (dec.)(lit.); ca 164°C dec.
• Hydrophobicity(logP): 1.525

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG8578000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); 95%; 95+%; 98%
• Grade: technical
• Linear Formula: (HO)2C6H3CO2H

DETAILS

Sigma Aldrich - D109606

Packaging
25, 100 g in poly bottle