3,5-dihydroxybenzoic acid

• ChemBase ID: 78378
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: Oc1cc(cc(c1)O)C(=O)O
• Canonical SMILES: Oc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
• InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxybenzoic acid
• IUPAC Traditional name: 3,5-dihydroxybenzoic acid
• Synonyms: alpha-Resorcylic acid; 5-Carboxyresorcinol; NSC 22948; DHBA; ALPHA-RESORCYLIC ACID; 3,5-Dihydroxybenzoic Acid; α-RESORCYLIC ACID; α-Resorcylic acid; 3,5-Dihydroxybenzoic acid; 3,5-Dihydroxybenzoic acid; α-雷琐酸; 3,5-二羟基苯甲酸

Database IDs

• CAS Number: 99-10-5
• EC Number: 202-730-7
• MDL Number: MFCD00002512
• Beilstein Number: 2207864
• PubChem SID: 162043147; 24893352; 24863416
• PubChem CID: 7424
• CHEMBL: 95308
• Chemspider ID: 7146
• Wikipedia Title: 3,5-Dihydroxybenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.6141076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.85811526
• LogD (pH = 7.4): -2.3198524
• Log P: 1.0236981
• Molar Refractivity: 37.276 cm^3
• Polarizability: 13.965005 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C; 236-238 °C (dec.)(lit.); 236-238°C; 236-240 °C; ca 237°C dec.
• Flash Point: 200 °C; 200°C; 392 °F
• Hydrophobicity(logP): 0.992

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: VH3708000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• 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

Product Information

• Purity: ≥97.0% (T); 95%; 97%; 98%
• Grade: purum
• Ignition Residue: ≤1%
• Linear Formula: (HO)2C6H3CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05208021

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156509

Crystalline

Sigma Aldrich - D110000

Packaging
1 kg in poly bottle
100 g in poly bottle

Toronto Research Chemicals - D451700

3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.

REFERENCES

• Anderson, J., et al.: Proc. Nutr. Soc., 62, 135 (2003)
• Ross, A., et al.: J. Agric. Food Chem., 51, 4111 (2003)
• Landberg, R., et al.: J. Cereal. Sci., 48, 401 (2003)