5-methylbenzene-1,3-diol hydrate

• ChemBase ID: 102665
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O.Cc1cc(O)cc(O)c1
• Canonical SMILES: Cc1cc(O)cc(c1)O.O
• InChI: InChI=1S/C7H8O2.H2O/c1-5-2-6(8)4-7(9)3-5;/h2-4,8-9H,1H3;1H2
• InChIKey: NBKPNAMTHBIMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylbenzene-1,3-diol hydrate
• IUPAC Traditional name: orcinol hydrate
• Synonyms: 5-Methylresorcinol monohydrate; Orcinol monohydrate; 3,5-Dihydroxytoluene monohydrate; 3,5-Dihydroxytoluene; 5-Methylresorcinol; ORCINOL MONOHYDRATE; Orcinol monohydrate; 5-Methylbenzene-1,3-diol hydrate; 3,5-二羟基甲苯 单水合物; 5-甲基间苯二酚; 苔黑酚 一水合物

Database IDs

• CAS Number: 6153-39-5
• EC Number: 207-984-2
• MDL Number: MFCD00149092
• Beilstein Number: 1071903; 5103474
• Merck Index: 146864
• PubChem SID: 162090280; 24898056; 24886826; 24897953
• PubChem CID: 3083941

CALCULATED PROPERTIES

• Acid pKa: 9.388006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8794807
• LogD (pH = 7.4): 1.8751198
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.300496 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to tan
• Melting Point: 56-58 °C(lit.); 56-60°C; 58-61°C
• Boiling Point: 147°C/5mm; 290 °C(lit.); 290°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• Storage Warning: Air Sensitive
• RTECS: VH2100000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: ~98%; ≥96.0% (GC); 95+%; 97%
• Grade: purum
• Biological Source: synthetic
• Linear Formula: CH3C6H3-1,3-(OH)2 · H2O

DETAILS

MP Biomedicals - 02102506

Monohydrate
Crystalline
Off-white to tan appearance
Purity: ~98%
Reagent for determination of pentoses.

Sigma Aldrich - 75420

Other Notes
Reagent for the determination of pentose1,2

Sigma Aldrich - O1875

Application
Orcinol is used to prepare colorimetric reagents for the determination of RNA,1,2 DNA,3 and hexoses.4 The colorimetric method for nucleic acid determination using orcinol is less precise or sensitive than other detection methods.5

Sigma Aldrich - O8208

Application
Reagent for sugars.
Packaging
25, 100 g in glass bottle

REFERENCES

• Kunerth, W.H. and Youngs, V.L., Cereal Chem. , 61 : 344 (1984).
• Reagent for the determination of pentose: Anal. Biochem., 91, 130 (1978).