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51-63-8 molecular structure
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2-phenylethan-1-amine

ChemBase ID: 3928
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
NCCc1ccccc1
Canonical SMILES:
NCCc1ccccc1
InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChIKey:
BHHGXPLMPWCGHP-UHFFFAOYSA-N

Cite this record

CBID:3928 http://www.chembase.cn/molecule-3928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylethan-1-amine
IUPAC Traditional name
2-phenylethylamine
Synonyms
2-Phenethylamine
2-Phenethylamine
Phenethylamine
2-Phenylethylamine
2-Phenylethanamine
2-phenylethylamine
β-phenylethylamine
1-amino-2-phenylethane
Phenethylamine
Phenethylamine
(2-Aminoethyl)benzene
2-Phenylethylamine
β-苯乙胺
2-苯基乙胺
2-苯乙胺
2-苯乙胺
苯乙胺
2-苯基乙胺
CAS Number
51-63-8
64-04-0
EC Number
200-574-4
MDL Number
MFCD00008184
Beilstein Number
507488
Merck Index
147225
PubChem SID
24847881
24854450
160967363
24865867
24901561
46507825
24865438
PubChem CID
1001
448751
CHEBI ID
18397
CHEMBL
610
Chemspider ID
13856352
FEMA ID
3220
IUPHAR ligand ID
2144
Unique Ingredient Identifier
327C7L2BXQ
Wikipedia Title
Phenethylamine
Council of Europe Number
708
Flavis Number
11.006

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -1.6221586  LogD (pH = 7.4) -0.9164991 
Log P 1.3876754  Molar Refractivity 39.2864 cm3
Polarizability 15.517892 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P -1.44  LOG S -3.31 
Solubility (Water) 7.80e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
clear, colorless liquid expand Show data source
Melting Point
-60°C expand Show data source
Boiling Point
195°C (383°F) expand Show data source
197-200 °C(lit.) expand Show data source
199-202 °C expand Show data source
200-202°C expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
81°C(178°F) expand Show data source
Density
0.962 g/mL at 20 °C(lit.) expand Show data source
0.964 expand Show data source
Refractive Index
1.5335 expand Show data source
n20/D 1.533(lit.) expand Show data source
n20/D 1.534 expand Show data source
Vapor Density
4.18 (vs air) expand Show data source
Organoleptic
vanilla; fishy expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
RTECS
SG8750000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2922 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
H301-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Admin Routes
Oral expand Show data source
Half Life
~5-10 minutes expand Show data source
Metabolism
MAO-A, MAO-B, ALDH, DBH, CYP2D6 expand Show data source
Legal Status
Uncontrolled expand Show data source
Gene Information
human ... AOC3(8639)mouse ... Aoc3(11754)rat ... Htr2a(29595) expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Purified By
glass distillation expand Show data source
redistillation expand Show data source
Linear Formula
C6H5CH2CH2NH2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank - DB04325 external link
Drug information: experimental
Sigma Aldrich - P2641 external link
Preparation Note
再蒸馏
Sigma Aldrich - 241008 external link
Packaging
50 mL in Sure/Seal™
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 241008.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - 128945 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - 407267 external link
Packaging
100, 800 mL in Sure/Seal™

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • N-Acyl-derivatives are cyclized by a variety of reagents, e.g. P2O5, POCl3, PCl5, etc., to derivatives of isoquinoline, in the Bischler-Napieralski synthesis. For a review, see: Org. React., 6, 74 (1951). Similarly, imines can be cyclized to derivatives of tetrahydroisoquinoline in the Pictet-Spengler synthesis. Reviews: Org. React., 6, 151 (1951); Adv. Het. Chem., 3, 79 (1964); Heterocycles, 3, 223 (1975); 39, 903 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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