bis[(1S)-1-phenylethyl]amine

• ChemBase ID: 151135
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: C[C@@H](c1ccccc1)N[C@@H](C)c1ccccc1
• Canonical SMILES: C[C@@H](c1ccccc1)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C16H19N/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16/h3-14,17H,1-2H3/t13-,14-/m0/s1
• InChIKey: NXLACVVNHYIYJN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1S)-1-phenylethyl]amine
• IUPAC Traditional name: bis[(1S)-1-phenylethyl]amine
• Synonyms: (-)-Bis[(S)-α-methylbenzyl]amine; [S-(R*,R*)]-(-)-Bis(α-methylbenzyl)amine; (-)-Bis[(S)-1-phenylethyl]amine; (-)-Bis[(S)-alpha-methylbenzyl]amine; (-)-Bis[(S)-1-phenylethyl]amine, ChiPros®; (-)-双[(S)-α-甲苄基]胺; [S-(R*,R*)]-(-)-双(α-甲苄基)胺; (-)-双[(S)-1-苯基乙基]胺; (-)-二[(S)-1-苯乙基]胺, ChiPros®

Database IDs

• CAS Number: 56210-72-1
• MDL Number: MFCD00243087
• PubChem SID: 24866982; 162245293
• PubChem CID: 6994958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9554847
• LogD (pH = 7.4): 2.212895
• Log P: 4.0892177
• Molar Refractivity: 72.7562 cm^3
• Polarizability: 28.934862 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C/0.05 mmHg(lit.); 98°C/0.3mm
• Flash Point: >113 °C; >235.4 °F
• Density: 0.987 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5525(lit.)
• Optical Rotation: [α]/D -159°, c = 2 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%; 99%, ee 98+%
• Optical Purity: ee: ≥99% (GLC)
• Linear Formula: [C6H5CH(CH3)]2NH

DETAILS

Sigma Aldrich - 433810

Packaging
1, 10 g in glass bottle