1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 139648
• Molecular Formular: C20H22O2
• Molecular Mass: 294.38748
• Monoisotopic Mass: 294.16197994
• SMILES: c1cc(c(c2c1CCCC2)c1c(ccc2c1CCCC2)O)O
• Canonical SMILES: Oc1ccc2c(c1c1c(O)ccc3c1CCCC3)CCCC2
• InChI: InChI=1S/C20H22O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h9-12,21-22H,1-8H2
• InChIKey: UTXIFKBYNJRJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: (S)-(-)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol; (R)-(+)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-2-naphthol; 5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol; (R)-5,5',6,6',7,7',8,8'-Octahydro[1,1'-binaphthalene]-2,2'-diol; (S)-(-)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚; (R)-(+)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-2-萘酚; 5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚

Database IDs

• CAS Number: 65355-00-2; 65355-14-8; 39648-74-3
• MDL Number: MFCD02093485
• PubChem SID: 24878480; 24878479; 24882433; 162233896; 24880524
• PubChem CID: 3694111

CALCULATED PROPERTIES

• Acid pKa: 9.598488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9178147
• LogD (pH = 7.4): 5.9151216
• Log P: 5.917849
• Molar Refractivity: 90.1204 cm^3
• Polarizability: 35.501812 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-142 °C(lit.); 160-166 °C(lit.); 165-169 °C(lit.)
• Optical Rotation: [α]20/D +73°, c = 1 in THF; [α]20/D +75°, c = 1 in THF; [α]20/D -75°, c = 1 in THF

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36-50/53
• Safety Statements: 26; 26-36; 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H410
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Optical Purity: ee: 99% (HPLC)
• Linear Formula: (C10H10OH)2
• Empirical Formula (Hill Notation): C20H22O2

DETAILS

Sigma Aldrich - 540560

Packaging
1 g in glass bottle

Sigma Aldrich - 540579

Packaging
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 631671

Packaging
1 g in glass bottle

Sigma Aldrich - 569917

Packaging
1, 5 g in glass bottle