1-phenylethan-1-amine

• ChemBase ID: 108220
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: CC(N)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)N
• InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
• InChIKey: RQEUFEKYXDPUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethan-1-amine
• IUPAC Traditional name: (+/-)-α-methylbenzylamine
• Synonyms: (±)-α-Methylbenzylamine; (±)-1-Phenylethylamine; (±)-α-Methylbenzylamine; 1-Phenylethylamine; DL-alpha-Methylbenzylamine; (±)-1-Phenylethylamine; alpha-Methylbenzylamine; α-Methylbenzylamine; 1-phenylethanamine; α-METHYLBENZYLAMINE; (±)-α-甲基苄胺; (+/-)-1-苯乙胺; (±)-α-甲基苄胺; (±)-1-苯乙胺; α-甲基苄胺

Database IDs

• CAS Number: 98-84-0; 618-36-0
• EC Number: 210-545-8
• MDL Number: MFCD00008069
• Beilstein Number: 636127
• Merck Index: 146026
• PubChem SID: 162094129; 24887143; 24896793
• PubChem CID: 7408
• CHEBI ID: 670
• CHEMBL: 278059
• Chemspider ID: 7130
• KEGG ID: C02455
• Wikipedia Title: 1-Phenylethylamine

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: 32.5; -65°C
• Boiling Point: 185 °C/756 mmHg(lit.); 185°C; 188°C; 69-70°C/10mm
• Flash Point: 158 °F; 70 °C; 79°C(174°F)
• Density: 0.94 g/mL; 0.94 g/mL at 25 °C(lit.); 0.945; 0.9535 g/ml
• Refractive Index: 1.5270; n20/D 1.526(lit.); n20/D 1.528

Safety Information

• Storage Warning: Air Sensitive
• RTECS: DP5775000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2735; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-34; R:21/22-34
• Safety Statements: 26-28-36/37/39-45; S:26-28-45-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: Corrosive
• GHS Hazard statements: H301-H311-H314-H318-H227; H302-H312-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 2735 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: C6H5CH(CH3)NH2

DETAILS

MP Biomedicals - 05206521

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M31104

Packaging
25, 100, 500 mL in glass bottle