2,4-dihydroxybenzoic acid

• ChemBase ID: 2552
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: OC(=O)c1ccc(O)cc1O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
• InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxybenzoic acid
• IUPAC Traditional name: 2,4-dihydroxybenzoic acid
• Synonyms: beta-Resorcylic acid; β-Resorcylic acid; 2,4-Dihydroxybenzoic acid; beta-Resorcinolic acid; p-Hydroxysalicylic acid; 2,4-DHBA; 2,4-Dihydroxybenzoic Acid; 2,4-Dihydroxybenzoic Acid; β-RESORCYLIC ACID; 2,4-Dihydroxy-benzoic acid; β-雷琐酸; 2,4-二羟基苯甲酸

Database IDs

• CAS Number: 89-86-1
• EC Number: 201-946-9
• MDL Number: MFCD00002451
• Beilstein Number: 1946213
• Merck Index: 148157
• PubChem SID: 160966002; 46506634; 24863379; 24901885; 24893350
• PubChem CID: 1491
• CHEMBL: 328910
• Chemspider ID: 1446
• DrugBank ID: DB02839
• FEMA ID: 3798
• Wikipedia Title: 2,4-Dihydroxybenzoic_acid
• Flavis Number: 8.076

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.099538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6973806
• LogD (pH = 7.4): -1.7894752
• Log P: 1.6736981
• Molar Refractivity: 37.276 cm^3
• Polarizability: 13.966498 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.23
• LOG S: -1.1
• Solubility (Water): 1.24e+01 g/l

PROPERTIES

Physical Property

• Solubility: 5.78 mg/mL at 25 oC [BEILSTEIN]
• Melting Point: 208-211 °C (dec.)(lit.); 208-211°C; 225 - 227°C; ca 226°C dec.
• Hydrophobicity(logP): 1.622; 1.63 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VH3708050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98.0% (T); 95%; 97%
• Grade: Halal; Kosher; purum
• Linear Formula: (HO)2C6H3CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02156510

Crystalline

MP Biomedicals - 05207652

MP Biomedicals Rare Chemical collection

DrugBank - DB02839

Drug information: experimental

Sigma Aldrich - W379808

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - D109401

Packaging
100, 500 g in poly bottle
5 g in glass bottle