(1R,2R)-1,2-dihydronaphthalene-1,2-diol

• ChemBase ID: 142996
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1ccc2c(c1)C=C[C@H]([C@@H]2O)O
• Canonical SMILES: O[C@@H]1C=Cc2c([C@H]1O)cccc2
• InChI: InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1
• InChIKey: QPUHWUSUBHNZCG-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol
• IUPAC Traditional name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol
• Synonyms: (1R-trans)-1,2-Dihydro-1,2-dihydroxynaphthalene; (1R,2R)-trans-1,2-Dihydro-1,2-naphthalenediol; (1R-反)-1,2-二氢-1,2-二羟基萘; (1R,2R)-反-1,2-二氢-1,2-萘二醇

Database IDs

• CAS Number: 19216-89-8
• MDL Number: MFCD00870225
• Beilstein Number: 1366285
• PubChem SID: 162237222
• PubChem CID: 188460

CALCULATED PROPERTIES

• Acid pKa: 13.200536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99647117
• LogD (pH = 7.4): 0.99647045
• Log P: 0.99647117
• Molar Refractivity: 47.3798 cm^3
• Polarizability: 18.027025 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% (HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 713902

Packaging
250 mg in glass bottle