(1S)-1-phenylethan-1-amine

• ChemBase ID: 69995
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: N[C@@H](C)c1ccccc1
• Canonical SMILES: C[C@@H](c1ccccc1)N
• InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
• InChIKey: RQEUFEKYXDPUSK-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylethan-1-amine
• IUPAC Traditional name: (S)-α-phenylethylamine; (-)-α-phenethylamine
• Synonyms: L-α-METHYLBENZYLAMINE; (S)-(-)-Alpha-Methylbenzylamine; (1S)-1-phenylethan-1-amine; (S)-(-)-1-Phenylethylamine; (S)-(-)-α-Methylbenzylamine; (S)-1-phenylethanamine; (S)-(-)-alpha-Methylbenzylamine; (1S)-(-)-1-Phenylethylamine; (R)-(+)-alpha-Methylbenzylamine; (1R)-(+)-1-Phenylethylamine; (S)-(-)-1-Phenylethylamine; L-(-)-alpha-Methylbenzylamine; (S)-(-)-1-Phenylethylamine; (S)-(-)-1-苯乙胺; (S)-(-)-α-甲基苄胺; (S)-(-)-1-苯基乙胺

Database IDs

• CAS Number: 2627-86-3; 3886-69-9
• EC Number: 220-098-0
• MDL Number: MFCD00064406; MFCD00063841; MFCD00064405
• Beilstein Number: 2204907
• Merck Index: 146026
• PubChem SID: 24887137; 162035720; 24887138; 24847225
• PubChem CID: 75818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.491073
• LogD (pH = 7.4): -0.7418205
• Log P: 1.5155892
• Molar Refractivity: 38.9502 cm^3
• Polarizability: 15.59687 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C; -10°C
• Boiling Point: 180-186°C; 187 °C(lit.); 187°C; 187-189°C
• Flash Point: 158 °F; 70 °C; 70°C; 71°C; 71°C(159°F)
• Density: 0.94 g/mL at 25 °C(lit.); 0.948; 0.952
• Refractive Index: 1.526; 1.5260; n20/D 1.526(lit.); n20/D 1.528
• Vapor Pressure: 0.5 mmHg ( 20 °C)
• Optical Rotation: [α]20/D -30±1°, c = 10% in ethanol; [α]20/D -30±2°, c = 10% in ethanol; [α]20/D -39°, neat; -30 (c=10 in ethanol)
• Hydrophobicity(logP): 1.403

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; Corrosive/Toxic/Hygroscopic/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 2922; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-34; R:36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-28-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H227; H302-H311-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); ≥99.0%; ≥99.0% (GC); ≥99.0% (sum of enantiomers, GC); 95%; 95+%; 98%; ChiPros 99+%, ee 99.5%
• Grade: for chiral derivatization; produced by BASF; purum
• Optical Purity: ee: 98% (GLC); enantiomeric excess: ≥99.0%; enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• Linear Formula: C6H5CH(CH3)NH2

DETAILS

MP Biomedicals - 05225156

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115568

Application
Used in a one-pot, multi-component synthesis of a highly substituted, chiral pyrrole.1
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 726583

Packaging
100, 500 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

REFERENCES

• For use as a chiral auxiliary in the asymmetric synthesis of (R)-(-)-10-methyl-1(9)-octal-2-one, see: Org. Synth. Coll., 9, 610 (1998):