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57233-86-0 molecular structure
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(1R)-1-(4-nitrophenyl)ethan-1-amine hydrochloride

ChemBase ID: 150633
Molecular Formular: C8H11ClN2O2
Molecular Mass: 202.63814
Monoisotopic Mass: 202.05090528
SMILES and InChIs

SMILES:
C[C@H](c1ccc(cc1)[N+](=O)[O-])N.Cl
Canonical SMILES:
C[C@H](c1ccc(cc1)[N+](=O)[O-])N.Cl
InChI:
InChI=1S/C8H10N2O2.ClH/c1-6(9)7-2-4-8(5-3-7)10(11)12;/h2-6H,9H2,1H3;1H/t6-;/m1./s1
InChIKey:
CZQQGVFHLSBEDV-FYZOBXCZSA-N

Cite this record

CBID:150633 http://www.chembase.cn/molecule-150633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-nitrophenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
(1R)-1-(4-nitrophenyl)ethanamine hydrochloride
Synonyms
(R)-1-(4-Nitrophenyl)ethylamine hydrochloride
(R)-α-Methyl-4-nitrobenzylamine hydrochloride
(R)-alpha-Methyl-4-nitrobenzylamine hydrochloride
(R)-1-(4-硝基苯基)乙胺 盐酸盐
(R)-α-甲基-4-硝基苯甲胺 盐酸盐
CAS Number
57233-86-0
MDL Number
MFCD00066311
Beilstein Number
3701567
PubChem SID
162244794
24860684
24886591
PubChem CID
16212177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5264384  LogD (pH = 7.4) -0.5429115 
Log P 1.4555734  Molar Refractivity 45.2707 cm3
Polarizability 17.394548 Å3 Polar Surface Area 69.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248-250 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +7.2±0.5°, c = 1% in 0.05 M NaOH expand Show data source
[α]25/D +6.0°, c = 1 in 0.05 M NaOH 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
puriss. expand Show data source
Linear Formula
O2NC6H4CH(CH3)NH2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339814 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 73612 external link
Other Notes
Resolving agent for acids with advantages over 1-phenylethylamine1,2; Preparation of isocyanate and resolution of amines3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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