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

• ChemBase ID: 87210
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: OC1Cc2ccccc2C1
• Canonical SMILES: OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C9H10O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6H2
• InChIKey: KMGCKSAIIHOKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: 2,3-dihydro-1H-inden-2-ol
• Synonyms: 2,3-Dihydro-1H-inden-2-ol; Indan-2-ol; 2,3-Dihydro-1H-inden-2-ol; 2-Hydroxyindane; 2-Hydroxyindan; 2-Indanol; 2-Hydroxyindane; NSC 17485; 2-Indanol; 2-羟基茚满; 2-茚醇; 2-茚满醇

Database IDs

• CAS Number: 4254-29-9
• EC Number: 224-230-8
• MDL Number: MFCD00003800
• Beilstein Number: 1862567
• PubChem SID: 162074326; 24850864
• PubChem CID: 77936

CALCULATED PROPERTIES

• Acid pKa: 15.042195
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5942128
• LogD (pH = 7.4): 1.5942128
• Log P: 1.5942128
• Molar Refractivity: 40.6087 cm^3
• Polarizability: 15.590296 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C; 68-71 °C(lit.); 68-71°C
• Boiling Point: 120-123°C/12mm
• Flash Point: 109°C(228°F)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 180351

Packaging
25 g in poly bottle

Toronto Research Chemicals - H943420

2-Indanamine metabolite.

REFERENCES

• Chang, C., et al.: Bioorg. Med. Chem., 18, 3147 (2010)
• Chan, A., et al.: J. Med. Chem., 53, 3086 (2010)