5-methylbenzene-1,3-diol

• ChemBase ID: 89672
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: Oc1cc(cc(c1)C)O
• Canonical SMILES: Cc1cc(O)cc(c1)O
• InChI: InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
• InChIKey: OIPPWFOQEKKFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylbenzene-1,3-diol
• IUPAC Traditional name: orcinol
• Synonyms: 5-methylbenzene-1,3-diol; 3,5-Dihydroxytoluene; Orcinol; 5-Methylresorcinol; 3,5-Dihydroxytoluene; Orcinol; 3,5-Toluenediol; Orcin; 5-Methyl-1,3-benzenediol; 3,5-Dihydroxytoluene; Orcinol; 1,3-Dihydroxy-5-Methylbenzene; 3,5-二羟基甲苯; 5-甲基间苯二酚; 苔黑酚

Database IDs

• CAS Number: 504-15-4
• EC Number: 207-984-2
• MDL Number: MFCD00002291
• Beilstein Number: 1071903
• Merck Index: 146864
• PubChem SID: 162076535; 24868338
• PubChem CID: 10436
• Chemspider ID: 13839080
• Unique Ingredient Identifier: 534PMB3438
• Wikipedia Title: Orcinol

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

• Solubility: Miscible in water
• Apperance: Crystalline; Oil
• Melting Point: 106-108°C; 106-112 °C(lit.); 106-112°C; 110.0–110.5 °C – 107 °C (anhydr.)
• Boiling Point: 287-290°C; 290 °C (289.5 °C)
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive
• RTECS: VH2100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: CH3C6H3-1,3-(OH)2

DETAILS

Sigma Aldrich - 447420

Packaging
5, 25 g in glass bottle