(1R,2S)-1,2-diphenylethane-1,2-diamine

• ChemBase ID: 77736
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N[C@@H](c1ccccc1)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@H]([C@@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14+
• InChIKey: PONXTPCRRASWKW-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1,2-diphenylethane-1,2-diamine
• IUPAC Traditional name: (1R,2S)-1,2-diphenylethane-1,2-diamine
• Synonyms: meso-1,2-Diphenylethylenediamine; (1R,2R)-1,2-Diamino-1,2-diphenylethane; (1R,2R)-1,2-Diphenylethane-1,2-diamine; 内消旋-1,2-二苯基乙二胺

Database IDs

• CAS Number: 35132-20-8; 951-87-1
• MDL Number: MFCD00274328; MFCD00082769
• PubChem SID: 162042605; 24869471
• PubChem CID: 6931234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8482778
• LogD (pH = 7.4): 0.31417987
• Log P: 2.1460378
• Molar Refractivity: 66.4342 cm^3
• Polarizability: 26.751324 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C(lit.); 79-83°C

Safety Information

• Storage Warning: Irritant
• 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: 98%
• Linear Formula: [C6H5CH(NH2)-]2

DETAILS

Sigma Aldrich - 458511

Packaging
1, 5 g in glass bottle