6-bromo-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol

• ChemBase ID: 147011
• Molecular Formular: C20H12Br2O2
• Molecular Mass: 444.11608
• Monoisotopic Mass: 441.92040362
• SMILES: c1cc(c(c2c1cc(cc2)Br)c1c2ccc(cc2ccc1O)Br)O
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2c1c(O)ccc2c1ccc(c2)Br)O
• InChI: InChI=1S/C20H12Br2O2/c21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24/h1-10,23-24H
• InChIKey: OORIFUHRGQKYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• IUPAC Traditional name: 6-bromo-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• Synonyms: (S)-(+)-6,6′-Dibromo-1,1′-bi-2-naphthol; (R)-(-)-6,6′-Dibromo-1,1′-bi-2-naphthol; 6,6′-Dibromo-1,1′-bi-2-naphthol; (S)-(+)-6,6′-二溴-1,1′-二-2-萘酚; (R)-(-)-6,6′-二溴-1,1′-二-2-萘酚; 6,6′-二溴-1,1′-二-2-萘酚

Database IDs

• CAS Number: 80655-81-8; 13185-00-7; 65283-60-5
• MDL Number: MFCD00798290
• PubChem SID: 24871837; 24871836; 162241203; 24870227
• PubChem CID: 222842

CALCULATED PROPERTIES

• Acid pKa: 8.965188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5296516
• LogD (pH = 7.4): 6.5181713
• Log P: 6.5297995
• Molar Refractivity: 103.302 cm^3
• Polarizability: 42.80517 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195-199 °C(lit.); 204-206 °C(lit.)
• Optical Rotation: [α]20/D +49°, c = 1.8 in THF; [α]20/D -49°, c = 1.8 in acetic acid

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%; 98%
• Linear Formula: [BrC10H5(OH)]2; [C10H5(Br)OH]2

DETAILS

Sigma Aldrich - 464864

Packaging
1 g in glass bottle

Sigma Aldrich - 482625

Packaging
250 mg in glass bottle

Sigma Aldrich - 482617

Packaging
500 mg in glass bottle