(1S,2S)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine dihydrochloride

• ChemBase ID: 140461
• Molecular Formular: C14H16Cl2F2N2
• Molecular Mass: 321.1930464
• Monoisotopic Mass: 320.06586032
• SMILES: c1cc(ccc1[C@@H]([C@H](c1ccc(cc1)F)N)N)F.Cl.Cl
• Canonical SMILES: N[C@H]([C@H](c1ccc(cc1)F)N)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C14H14F2N2.2ClH/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10;;/h1-8,13-14H,17-18H2;2*1H/t13-,14-;;/m0../s1
• InChIKey: ILMQMKZMXREKBI-AXEKQOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1052707-11-5
• MDL Number: MFCD09836225; MFCD09265319
• PubChem SID: 162234705
• PubChem CID: 57468027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5044925
• LogD (pH = 7.4): 0.66052413
• Log P: 2.4314415
• Molar Refractivity: 66.867 cm^3
• Polarizability: 25.955843 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; 247-251 °C
• Optical Rotation: [α]22/D -25.0°, c = 1 in H2O; -41 (c=1 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%, ee 99%; 97%
• Empirical Formula (Hill Notation): C14H14F2N2 · 2HCl

DETAILS

Sigma Aldrich - 684139

Packaging
1 g in glass bottle
100 mg in glass bottle