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5468-37-1 molecular structure
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2-amino-1-phenylethan-1-one hydrochloride

ChemBase ID: 52976
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
C(=O)(CN)c1ccccc1.Cl
Canonical SMILES:
NCC(=O)c1ccccc1.Cl
InChI:
InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
InChIKey:
CVXGFPPAIUELDV-UHFFFAOYSA-N

Cite this record

CBID:52976 http://www.chembase.cn/molecule-52976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-phenylethan-1-one hydrochloride
IUPAC Traditional name
phenacylamine hydrochloride
Synonyms
2-Aminoacetophenone hydrochloride
2-Aminoacetophenone hydrochloride with 4% NaCl
Phenacylamine hydrochloride with 4% NaCl
2-amino-1-phenylethan-1-one hydrochloride
ω-Aminoacetophenone hydrochloride
Phenacylamine hydrochloride
2-Aminoacetophenone hydrochloride
omega-AMINOACETOPHENONE HCl
ω-氨基苯乙酮 盐酸盐
苯甲酰甲胺 盐酸盐
2-氨基苯乙酮 盐酸盐
CAS Number
5468-37-1
EC Number
226-787-2
MDL Number
MFCD00012873
Beilstein Number
3563173
PubChem SID
162057739
24887193
24890815
PubChem CID
2723597

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.271791  H Acceptors
H Donor LogD (pH = 5.5) -1.1787037 
LogD (pH = 7.4) 0.35160106  Log P 0.6067635 
Molar Refractivity 39.8205 cm3 Polarizability 15.594259 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191 - 193°C expand Show data source
194 °C (dec.)(lit.) expand Show data source
ca 190°C expand Show data source
ca 194°C dec. expand Show data source
Hydrophobicity(logP)
0.0 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
AM5940000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (AT) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5COCH2NH2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213405 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A38207 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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