bis(2-phenylethan-1-amine); sulfuric acid

• ChemBase ID: 137920
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: c1ccc(cc1)CCN.c1ccc(cc1)CCN.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCCc1ccccc1.NCCc1ccccc1
• InChI: InChI=1S/2C8H11N.H2O4S/c2*9-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h2*1-5H,6-7,9H2;(H2,1,2,3,4)
• InChIKey: HETQJCLNYNEHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-phenylethan-1-amine); sulfuric acid
• IUPAC Traditional name: bis(2-phenylethylamine); sulfuric acid
• Synonyms: Phenethylamine sulfate; 苯乙胺 硫酸酯

Database IDs

• CAS Number: 5471-08-9
• EC Number: 226-805-9
• MDL Number: MFCD00050837
• PubChem SID: 162232180; 24864570
• PubChem CID: 79620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6221586
• LogD (pH = 7.4): -0.9164991
• Log P: 1.3876754
• Molar Refractivity: 39.2864 cm^3
• Polarizability: 15.517892 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5CH2CH2NH2)2·H2SO4