2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 91066
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: OC1c2c(cccc2)CC1
• Canonical SMILES: OC1CCc2c1cccc2
• InChI: InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
• InChIKey: YIAPLDFPUUJILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: indanol
• Synonyms: Indan-1-ol; 2,3-Dihydro-1H-inden-1-ol; 1-Hydroxyindane 97%; (±)-1-Hydroxyindan; (±)-1-Indanol; 1-Indanol; 1-Hydroxyindane; (±)-1-Indanol; (±)-1-羟基茚满; (±)-1-茚醇; 1-茚醇; (±)-1-茚醇

Database IDs

• CAS Number: 6351-10-6
• EC Number: 228-755-3; 224-230-8
• MDL Number: MFCD00003797
• Beilstein Number: 2042960
• PubChem SID: 162077770; 24851607; 24880217
• PubChem CID: 22819

CALCULATED PROPERTIES

• Acid pKa: 14.475292
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7501203
• LogD (pH = 7.4): 1.7501203
• Log P: 1.7501203
• Molar Refractivity: 40.4547 cm^3
• Polarizability: 15.667024 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C; 50-54 °C(lit.); 50-54°C; 50-54°C
• Boiling Point: 128 °C/12 mmHg(lit.); 128°C/12mm; 128°C/12mm
• Flash Point: 113 °C; 113°C; 145°C(293°F); 235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 193739

Packaging
5 g in glass bottle

REFERENCES

• Oxidation to the indanone can be effected with acetone in the presence of K₂CO₃, catalyzed by Dichlorotris(triphenylphosphine)ruthenium(II), L00373: J. Chem. Soc., Chem. Commun., 337 (1992).