benzene-1,3,5-triol dihydrate

• ChemBase ID: 102692
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: O.O.Oc1cc(O)cc(O)c1
• Canonical SMILES: Oc1cc(O)cc(c1)O.O.O
• InChI: InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
• InChIKey: MPYXTIHPALVENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3,5-triol dihydrate
• IUPAC Traditional name: phloroglucinol dihydrate
• Synonyms: Phloroglucinol dihydrate; Phloroglucinol dihydrate; 1,3,5-Trihydroxybenzene dihydrate; Benzene-1,3,5-triol dihydrate; 1,3,5-Trihydroxybenzene dihydrate; 1,3,5-Benzenetriol; 3,5-Dihydroxyphenol; 5-Oxyresorcinol; sym-Trihydroxybenze; 1,3,5-Trihydroxybenzene; PHLOROGLUCINOL DIHYDRATE; 间苯三酚 二水合物; 间苯三酚 二水合物; 1,3,5-三羟基苯 二水合物; 间苯三酚二水合物

Database IDs

• CAS Number: 6099-90-7
• EC Number: 203-611-2
• MDL Number: MFCD00149090
• Beilstein Number: 5109263
• Merck Index: 147328
• PubChem SID: 162088498; 24898456
• PubChem CID: 80196

CALCULATED PROPERTIES

• Acid pKa: 9.126325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0624478
• LogD (pH = 7.4): 1.0545149
• Log P: 1.0625498
• Molar Refractivity: 32.0007 cm^3
• Polarizability: 12.179353 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217°C; 218°C; 218-221 °C (A)(lit.); 219-222 °C; 221-224 °C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• Storage Warning: Light Sensitive
• RTECS: DC4662500; SY1050000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:25
• Safety Statements: 26-37; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); ≥99.0% (HPLC); 95+%; 97%; 98%
• Grade: puriss.; purum
• Ignition Residue: ≤0.05% (as SO4)
• Linear Formula: C6H3(OH)3 · 2H2O

DETAILS

MP Biomedicals - 02102640

Dihydrate
Crystalline
A reagent for pentoses, pentosans and aldehydes. Also used as a bone decalcifier in microscopy specimens.

Sigma Aldrich - P38005

Application
In microscopy as a decalcifier of bone specimens. Reagent for pentoses, pentosans and aldehydes.
Packaging
25, 100 g in glass bottle