(2-{2,5-dibromo-4-[2-(dimethylamino)ethoxy]phenoxy}ethyl)dimethylamine

• ChemBase ID: 140215
• Molecular Formular: C14H22Br2N2O2
• Molecular Mass: 410.14468
• Monoisotopic Mass: 408.00480195
• SMILES: CN(C)CCOc1cc(c(cc1Br)OCCN(C)C)Br
• Canonical SMILES: CN(CCOc1cc(Br)c(cc1Br)OCCN(C)C)C
• InChI: InChI=1S/C14H22Br2N2O2/c1-17(2)5-7-19-13-9-12(16)14(10-11(13)15)20-8-6-18(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: ROMKKPMBKLIRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2,5-dibromo-4-[2-(dimethylamino)ethoxy]phenoxy}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2,5-dibromo-4-[2-(dimethylamino)ethoxy]phenoxy}ethyl)dimethylamine
• Synonyms: 2,5-Bis[3-(N,N-diethylamino)-1-oxapropyl]-1,4-dibromobenzene; 2,5-Bis[2-(N,N-diethylamino)-ethoxy]-1,4-dibromobenzene; 2,5-双[3-(N,N-二乙基氨基)-1-氧杂丙基]-1,4-二溴苯; 2,5-双[2-(N,N-二乙基氨基)-乙氧基]-1,4-二溴苯

Database IDs

• CAS Number: 233753-19-0
• PubChem SID: 24884826; 162234459
• PubChem CID: 16218182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8438306
• LogD (pH = 7.4): 0.5552982
• Log P: 3.2326975
• Molar Refractivity: 90.2682 cm^3
• Polarizability: 35.127743 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C18H30Br2N2O2

DETAILS

Sigma Aldrich - 669040

Packaging
500 mg in glass bottle