(1R)-1,2,3,4-tetrahydronaphthalen-1-ol

• ChemBase ID: 149328
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1ccc2c(c1)CCC[C@H]2O
• Canonical SMILES: O[C@@H]1CCCc2c1cccc2
• InChI: InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2/t10-/m1/s1
• InChIKey: JAAJQSRLGAYGKZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1,2,3,4-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: (1R)-1,2,3,4-tetrahydronaphthalen-1-ol
• Synonyms: (R)-(-)-α-Tetralol; (R)-(-)-1,2,3,4-Tetrahydro-1-naphthol; (R)-(-)-α-四氢萘酚; (R)-(-)-1,2,3,4-四氢-1-萘酚

Database IDs

• CAS Number: 23357-45-1
• MDL Number: MFCD00063005
• Beilstein Number: 4350913
• PubChem SID: 162243495; 24855515
• PubChem CID: 7058028

CALCULATED PROPERTIES

• Acid pKa: 14.48746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.194689
• LogD (pH = 7.4): 2.194689
• Log P: 2.194689
• Molar Refractivity: 45.0557 cm^3
• Polarizability: 17.51281 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39 °C; 39-40 °C(lit.)
• Boiling Point: 140 °C/17 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.09 g/mL at 25 °C(lit.)
• Optical Rotation: [α]17/D -32°, c = 2.5 in chloroform; [α]20/D -33±1°, c = 2.5% in chloroform

Safety Information

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

Pharmacology Properties

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

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: puriss.
• Optical Purity: ee: 99% (HPLC); enantiomeric ratio: 99:1 (GC)
• Empirical Formula (Hill Notation): C10H12O

DETAILS

Sigma Aldrich - 256285

Application
Chiral building block.
Packaging
500 mg in glass bottle

Sigma Aldrich - 87648

Application
Chiral alcohol