(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl benzoate

• ChemBase ID: 140567
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: c1ccc(cc1)C(=O)O[C@H]1C=Cc2ccccc2[C@@H]1O
• Canonical SMILES: O=C(c1ccccc1)O[C@H]1C=Cc2c([C@@H]1O)cccc2
• InChI: InChI=1S/C17H14O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)20-17(19)13-7-2-1-3-8-13/h1-11,15-16,18H/t15-,16-/m0/s1
• InChIKey: HTGSBYSSVSBBBO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl benzoate
• IUPAC Traditional name: (1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl benzoate
• Synonyms: (1S,2S)-1,2-Dihydro-1,2-naphthalenediol 2-benzoate; (1S,2S)-trans-1-Hydroxy-1,2-dihydro-2-naphthyl benzoate; (1S,2S)-1,2-二氢-1,2-萘二醇 2-苯甲酸酯; (1S,2S)-反式-1-羟基-1,2-二氢-2-苯甲酸萘酯

Database IDs

• CAS Number: 359820-45-4
• MDL Number: MFCD16621428
• Beilstein Number: 8843118
• PubChem SID: 162234811
• PubChem CID: 11173150

CALCULATED PROPERTIES

• Acid pKa: 13.332066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.491771
• LogD (pH = 7.4): 3.4917705
• Log P: 3.491771
• Molar Refractivity: 77.2018 cm^3
• Polarizability: 29.58376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96%; ≥96.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C17H14O3

DETAILS

Sigma Aldrich - 714089

Packaging
250 mg in glass bottle