(1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate

• ChemBase ID: 143021
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1ccc(cc1)C(=O)O[C@H]1CCc2ccccc2[C@@H]1O
• Canonical SMILES: O=C(c1ccccc1)O[C@H]1CCc2c([C@@H]1O)cccc2
• InChI: InChI=1S/C17H16O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)20-17(19)13-7-2-1-3-8-13/h1-9,15-16,18H,10-11H2/t15-,16-/m0/s1
• InChIKey: DTWAJUHXCCVMBI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate
• IUPAC Traditional name: (1S,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl benzoate
• Synonyms: (1S,2S)-1,2,3,4-Tetrahydro-1,2-naphthalenediol 2-benzoate; (1S,2S)-trans-1-Hydroxy-1,2,3,4-tetrahydro-2-naphthyl benzoate; (1S,2S)-1,2,3,4-四氢-1,2-萘二醇 2-苯甲酸酯; (1S,2S)-反式-1-羟基-1,2,3,4-四氢-2-萘基苯甲酸酯

Database IDs

• CAS Number: 904316-37-6
• MDL Number: MFCD16621430
• PubChem SID: 162237245
• PubChem CID: 71310848

CALCULATED PROPERTIES

• Acid pKa: 13.425966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6150851
• LogD (pH = 7.4): 3.615085
• Log P: 3.6150851
• Molar Refractivity: 76.2392 cm^3
• Polarizability: 29.748812 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%
• Optical Purity: ee: ≥97.0%
• Empirical Formula (Hill Notation): C17H16O3

DETAILS

Sigma Aldrich - 714100

Packaging
250 mg in glass bottle