bis[(1R)-1-phenylethyl]amine hydrochloride

• ChemBase ID: 132878
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: C[C@H](c1ccccc1)N[C@H](C)c1ccccc1.Cl
• Canonical SMILES: C[C@H](c1ccccc1)N[C@@H](c1ccccc1)C.Cl
• InChI: InChI=1S/C16H19N.ClH/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16;/h3-14,17H,1-2H3;1H/t13-,14-;/m1./s1
• InChIKey: ZBQCLJZOKDRAOW-DTPOWOMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1R)-1-phenylethyl]amine hydrochloride
• IUPAC Traditional name: bis[(1R)-1-phenylethyl]amine hydrochloride
• Synonyms: (R)-Bis((R)-1-phenylethyl)amine hydrochloride; (+)-Bis[(R)-α-methylbenzyl]amine hydrochloride; (+)-Bis[(R)-1-phenylethyl]amine hydrochloride; [R-(R*,R*)]-(+)-Bis(α-methylbenzyl)amine hydrochloride; (+)-双[(R)-α-甲苄基]胺 盐酸盐; (+)-双[(R)-1-苯基乙基]胺 盐酸盐; [R-(R*,R*)]-(+)-双(α-甲苄基)胺 盐酸盐

Database IDs

• CAS Number: 82398-30-9
• MDL Number: MFCD00216672
• Beilstein Number: 3590931
• PubChem SID: 24898869; 24849137; 24869865; 162227155
• PubChem CID: 12353075

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

• Melting Point: ~260 °C; 260-263 °C(lit.)
• Optical Rotation: [α]20/D +73±2°, c = 3% in ethanol; [α]24/D +74°, c = 3 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (titration); ≥98.0% (AT); 95+%; 97%
• Grade: purum
• Linear Formula: [C6H5CH(CH3)]2NH·HCl
• Empirical Formula (Hill Notation): C16H19N · HCl

DETAILS

Sigma Aldrich - 461520

Packaging
5 g in glass bottle

Sigma Aldrich - 15147

Other Notes
Base for enantioselective ketone enolate formation1,2,3