(1S,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diol

• ChemBase ID: 142653
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1ccc2c(c1)CC[C@@H]([C@H]2O)O
• Canonical SMILES: O[C@H]1CCc2c([C@@H]1O)cccc2
• InChI: InChI=1S/C10H12O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1
• InChIKey: KMQJJAOZMONGLS-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diol
• IUPAC Traditional name: (1S,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diol
• Synonyms: (1S,2S)-trans-1,2-Tetralindiol; (1S,2S)-1,2-Dihydroxy-1,2,3,4-tetrahydronaphthalene; (1S,2S)-trans-1,2,3,4-Tetrahydro-1,2-naphthalenediol; (1S,2S)-1,2-二羟基-1,2,3,4-四氢萘; (1S,2S)-反式-1,2,3,4-四氢-1,2-萘二醇

Database IDs

• CAS Number: 23190-43-4
• MDL Number: MFCD14584490
• Beilstein Number: 1911276
• PubChem SID: 162236879
• PubChem CID: 10899025

CALCULATED PROPERTIES

• Acid pKa: 13.39684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1197853
• LogD (pH = 7.4): 1.119785
• Log P: 1.1197853
• Molar Refractivity: 46.4172 cm^3
• Polarizability: 18.117994 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPCE/HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 713945

Packaging
250 mg in glass bottle