(1S,2S)-1,2-bis(pentafluorophenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 296111
• Molecular Formular: C14H8Cl2F10N2
• Molecular Mass: 465.116752
• Monoisotopic Mass: 463.99048583
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[C@@H]([C@H](c1c(c(c(c(c1F)F)F)F)F)N)N.Cl.Cl
• Canonical SMILES: N[C@@H](c1c(F)c(F)c(c(c1F)F)F)[C@H](c1c(F)c(F)c(c(c1F)F)F)N.Cl.Cl
• InChI: InChI=1S/C14H6F10N2.2ClH/c15-3-1(4(16)8(20)11(23)7(3)19)13(25)14(26)2-5(17)9(21)12(24)10(22)6(2)18;;/h13-14H,25-26H2;2*1H/t13-,14-;;/m0../s1
• InChIKey: JXHUHXWIKZGKIE-AXEKQOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(pentafluorophenyl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1S,2S)-1,2-bis(pentafluorophenyl)ethane-1,2-diamine dihydrochloride
• Synonyms: (S,S)-(-)-1,2-Bis(2,3,4,5,6-pentafluorophenyl)-1,2-ethanediamine dihydrochloride; (S,S)-1,2-双(1,2,3,4,5-五氟苯基)-1,2-乙二胺二盐酸盐

Database IDs

• MDL Number: MFCD09265323
• PubChem SID: 180681642
• PubChem CID: 73995083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1298611
• LogD (pH = 7.4): 3.0138395
• Log P: 3.5730572
• Molar Refractivity: 68.5982 cm^3
• Polarizability: 24.91435 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C
• Optical Rotation: -28 (c=1 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%, ee 99%