benzene-1,3-diol

• ChemBase ID: 102719
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: Oc1cccc(O)c1
• Canonical SMILES: Oc1cccc(c1)O
• InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
• InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-diol
• IUPAC Traditional name: resorcinol
• Synonyms: Resorcin; m-dihydroxybenzene; 1,3-benzenediol; 1,3-Dihydroxybenzene; 3-Hydroxyphenol; m-hydroquinone; m-benzenediol; 3-hydroxycyclohexadien-1-one; 1,3-Benzenediol; RESORCINOL; 1,3-Dihydroxybenzene; 3-Hydroxyphenol; Rezorsine; Rodol RS; m-Benzenediol; m-Dihydroxybenzene; m-Hydroquinone; m-Hydroxyphenol; m-Phenylenediol; Resorcinol, ACS; Resorcinolum; Resorcinol; 间苯二酚, ACS; 间苯二酚; 1,3-苯二酚; 间苯二酚

Database IDs

• CAS Number: 108-46-3
• EC Number: 203-585-2
• MDL Number: MFCD00002269
• Beilstein Number: 906905
• Merck Index: 148155
• PubChem SID: 162089832; 24888119; 24849902; 24864714; 24899381; 24901799; 24858601
• PubChem CID: 5054
• CHEBI ID: 27810
• ATC CODE: D10AX02; S01AX06
• CHEMBL: 24147
• Chemspider ID: 4878
• FEMA ID: 3589
• KEGG ID: D00133
• Unique Ingredient Identifier: YUL4LO94HK
• Wikipedia Title: Resorcinol
• Council of Europe Number: 11250
• Flavis Number: 4.047

CALCULATED PROPERTIES

• Acid pKa: 9.264285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.366041
• LogD (pH = 7.4): 1.3602526
• Log P: 1.3661152
• Molar Refractivity: 30.0198 cm^3
• Polarizability: 11.537926 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 110 g/100 mL at 20 °C in water; DMSO; H2O: soluble1 M at 20 °C, clear, faintly yellow; Methanol; Soluble in water, alcohol, ether, and glycerol
• Apperance: Crystalline; Powder; white; White solid; White Solid
• Melting Point: 109-111 °C; 109-111°C; 109-112 °C; 109-112 °C(lit.); 109-112°C; 110 °C; 110°C
• Boiling Point: 178 °C/16 mmHg; 178 °C/16 mmHg(lit.); 277 °C (531 °F); 277°C; 280-281°C
• Flash Point: 127 °C; 165 °C (closed cup); 171°C(339°F); 260.6 °F
• Auto Ignition Point: 1126 °F; 608 °C (1126 °F)
• Density: 1.272; 1.272 g/cm^3 at 15 °C; 1.28 g/cm^3, solid
• Vapor Pressure: .01 hPa at 20 °C; 1 mmHg ( 21.1 °C)
• Vapor Density: 3.79 (air = 1); 3.8 (vs air)
• pKa: 9.15

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere; Room Temperature (15-30°C)
• Storage Warning: Air & Light Sensitive
• RTECS: VG9625000
• European Hazard Symbols: Dangerous for the environment (N); Harmful (Xn); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2876; UN2876
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-36/38-50; R:22-36/38-50
• Safety Statements: 26-61; S:26-61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H400; H400-H302-H315-H319
• GHS Precautionary statements: P273-P305 + P351 + P338; P280H-P273-P305+P351+P338-P308+P313-P410-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2876 6.1/PG 3

Product Information

• Purity: ~99%; ≥98%; ≥98.0%; ≥98.0% (HPLC); ≥99%; ≥99.0%; ≥99.0% (HPLC); 98%; 98.5-100.5% (calc. to the dried substance); 99%; 99.0-100.5%; 99.0-100.5% (ACS specification)
• Grade: ACS reagent; JIS special grade; NI; Ph Eur; puriss.; purum; reagent grade; ReagentPlus®; SAJ first grade
• Suitability: complies for appearance of solution; complies for identity
• Ignition Residue: <0.1%; ≤0.01%; ≤0.05% (as SO4)
• Impurities: <0.0005% Phosphorus (P); <0.1% Insoluble matter; ≤0.001% heavy metals (as Pb); ≤0.004 meq/g Titr. acid; ≤0.005% insolubles; ≤0.01% free acid (as H2SO4); ≤0.01% free alkali (as NH3); ≤0.01% pyrocatechol; acidity or alkalinity, complies; related subst., complies; residual solvents, complies
• Cation Traces: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; Na: <0.005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• Antion Traces: chloride (Cl-): <0.05%; chloride (Cl-): ≤100 mg/kg; sulfate (SO42-): <0.05%; sulfate (SO42-): ≤500 mg/kg
• Loss on Drying: ≤1.0% loss on drying (on silica gel)
• Quality: meets analytical specification of Ph. Eur., BP
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Product Line: BioXtra
• Linear Formula: C6H4-1,3-(OH)2

DETAILS

MP Biomedicals - 02102808

Crystalline
Purity: ~99%

Sigma Aldrich - W358908

Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in fiber drum

Sigma Aldrich - R406

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 83600

Caution
may discolor on storage

Sigma Aldrich - 83602

Caution
may discolor on storage

Sigma Aldrich - 398047

Packaging
100 g in poly bottle
500 g in glass bottle

Sigma Aldrich - 307521

Packaging
1 kg in poly bottle
100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - R5645

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - R144700

A benzene derivative used as keratolytic and antiseborrheic. Also used in veterinary medicine as a topical antipruritic and antiseptic (has been used as intestinal antiseptic).

REFERENCES

• Strakosch, E.A. et al.: Arch. Dermat. Syphil., 48, 393 (1943)
• Dyson, G.M.: Pharm. J., 120, 582 (1943)
• Sabalitschka, T. et al.: Pharmazeutiche Zeitung, 81, 335 (1943)