3-bromo-1-(3-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene

• ChemBase ID: 143641
• Molecular Formular: C22H16Br2O2
• Molecular Mass: 472.16924
• Monoisotopic Mass: 469.95170375
• SMILES: COc1c(cc2ccccc2c1c1c2ccccc2cc(c1OC)Br)Br
• Canonical SMILES: COc1c(Br)cc2c(c1c1c(OC)c(Br)cc3c1cccc3)cccc2
• InChI: InChI=1S/C22H16Br2O2/c1-25-21-17(23)11-13-7-3-5-9-15(13)19(21)20-16-10-6-4-8-14(16)12-18(24)22(20)26-2/h3-12H,1-2H3
• InChIKey: DFTUKDIMHCCQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
• IUPAC Traditional name: 3-bromo-1-(3-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
• Synonyms: (R)-3,3′-Dibromo-2,2′-dimethoxy-1,1′-binaphthyl; (R)-3,3′-Dibromo-2,2′-dimethoxy-1,1′-binaphthalene

Database IDs

• CAS Number: 75714-59-9
• MDL Number: MFCD04038415
• Beilstein Number: 4712472
• PubChem SID: 162237859
• PubChem CID: 394170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8215876
• LogD (pH = 7.4): 6.8215876
• Log P: 6.8215876
• Molar Refractivity: 112.2666 cm^3
• Polarizability: 46.637608 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C22H16Br2O2