3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 147533
• Molecular Formular: C20H20Br2O2
• Molecular Mass: 452.1796
• Monoisotopic Mass: 449.98300388
• SMILES: c1c2c(c(c(c1Br)O)c1c3c(cc(c1O)Br)CCCC3)CCCC2
• Canonical SMILES: Brc1cc2CCCCc2c(c1O)c1c(O)c(Br)cc2c1CCCC2
• InChI: InChI=1S/C20H20Br2O2/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h9-10,23-24H,1-8H2
• InChIKey: WDRTXCNGVVLRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 3-bromo-1-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: (R)-(+)-3,3′-Dibromo-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-bi-2,2′-naphthalenediol; (S)-(-)-3,3′-Dibromo-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-bi-2,2′-naphthalenediol; (R)-(+)-3,3′-二溴-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-二-2,2′-萘酚; (S)-(-)-3,3′-二溴-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-二-2,2′-萘酚

Database IDs

• CAS Number: 65355-08-0; 765278-73-7
• MDL Number: MFCD03093977
• PubChem SID: 24878481; 162241721; 24878482
• PubChem CID: 3251420

CALCULATED PROPERTIES

• Acid pKa: 7.764336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.453012
• LogD (pH = 7.4): 7.292773
• Log P: 7.455354
• Molar Refractivity: 105.366 cm^3
• Polarizability: 40.94054 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145.5-148.5 °C(lit.); 146-149 °C(lit.)
• Optical Rotation: [α]20/D +53°, c = 1 in THF; [α]20/D -53°, c = 1 in THF

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C20H20Br2O2

DETAILS

Sigma Aldrich - 540587

Packaging
1 g in glass bottle

Sigma Aldrich - 540595

Packaging
1 g in glass bottle
100 mg in glass bottle