2,4,6-trihydroxybenzoic acid hydrate

• ChemBase ID: 139272
• Molecular Formular: C7H8O6
• Molecular Mass: 188.13482
• Monoisotopic Mass: 188.03208798
• SMILES: c1c(cc(c(c1O)C(=O)O)O)O.O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)O.O
• InChI: InChI=1S/C7H6O5.H2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;/h1-2,8-10H,(H,11,12);1H2
• InChIKey: HWZIRFCGHAROOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trihydroxybenzoic acid hydrate
• IUPAC Traditional name: 2,4,6-trihydroxybenzoic acid hydrate
• Synonyms: 2,4,6-Trihydroxybenzoic acid hydrate; Phloroglucinolcarboxylic acid; 2,4,6-Trihydroxybenzoic acid monohydrate; Phloroglucinolcarboxylic acid monohydrate; 间苯三酚甲酸; 2,4,6-三羟基苯甲酸 一水合物; 2,4,6-三羟基苯甲酸 一水化物

Database IDs

• CAS Number: 71989-93-0
• EC Number: 201-467-5
• MDL Number: MFCD00149095
• Beilstein Number: 2212148
• PubChem SID: 24862743; 24889588; 162233520
• PubChem CID: 2723793

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

PROPERTIES

Physical Property

• Melting Point: 205 °C; 205 °C(lit.); ca 210°C dec.

Safety Information

• RTECS: DH8910000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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

Product Information

• Purity: ≥90% (T); 90%; 94%; 95+%; 97%
• Grade: technical; technical grade
• Ignition Residue: ~0.5%
• Linear Formula: (HO)3C6H2CO2H·H2O
• Empirical Formula (Hill Notation): C7H6O5 · H2O

DETAILS

Sigma Aldrich - 367346

Packaging
25, 100 g in poly bottle