(1R)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 147907
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: c1ccc2c(c1)CC[C@H]2O
• Canonical SMILES: O[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m1/s1
• InChIKey: YIAPLDFPUUJILH-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: (1R)-2,3-dihydro-1H-inden-1-ol
• Synonyms: R(-)-1-Hydroxyindan; (R)-(-)-1-Indanol; (1R)-2,3-dihydro-1H-inden-1-ol; R(-)-1-羟基茚满; (R)-(-)-1-茚醇

Database IDs

• CAS Number: 697-64-3
• MDL Number: MFCD00064164
• Beilstein Number: 4350388
• PubChem SID: 162242088; 24880216; 24859734
• PubChem CID: 6971243

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: 69-73 °C; 72-73 °C(lit.)
• Optical Rotation: [α]30/D -29°, c = 2 in chloroform
• Hydrophobicity(logP): 1.518

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... UGT2B17(7367), UGT2B7(7364)

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95%; 99%
• Grade: puriss.
• Optical Purity: enantiomeric ratio: ≥98:2 (NMR)
• Empirical Formula (Hill Notation): C9H10O

DETAILS

Sigma Aldrich - 328413

Packaging
1 g in glass bottle

Sigma Aldrich - 56862

Application
Chiral alcohol