5-hydroxybenzene-1,3-dicarboxylic acid

• ChemBase ID: 69885
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)O)O
• Canonical SMILES: Oc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
• InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxybenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-hydroxyisophthalic acid
• Synonyms: 5-Hydroxyisophthalic acid; 5-Hydroxybenzene-1,3-dicarboxylic acid; 5-Hydroxyisophthalic acid; 5-羟基间苯二甲酸

Database IDs

• CAS Number: 618-83-7
• EC Number: 210-565-7
• MDL Number: MFCD00002515
• Beilstein Number: 2693561
• PubChem SID: 24858506; 162035610
• PubChem CID: 69257

CALCULATED PROPERTIES

• Acid pKa: 3.3176665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5522552
• LogD (pH = 7.4): -5.54454
• Log P: 0.9848463
• Molar Refractivity: 42.5513 cm^3
• Polarizability: 15.766219 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-302 °C(lit.); 298-302°C; ca 300°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CZ4280000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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+%; 97%; 98%
• Linear Formula: HOC6H3-1,3-(CO2H)2

DETAILS

MP Biomedicals - 05203607

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 311278

Packaging
100 g in poly bottle