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41851-59-6 molecular structure
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(1R)-1-(4-methoxyphenyl)ethan-1-amine

ChemBase ID: 68673
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
N[C@H](C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)[C@H](N)C
InChI:
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m1/s1
InChIKey:
JTDGKQNNPKXKII-SSDOTTSWSA-N

Cite this record

CBID:68673 http://www.chembase.cn/molecule-68673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
(1R)-1-(4-methoxyphenyl)ethanamine
Synonyms
(R)-(+)-1-(4-Methoxyphenyl)ethylamine
(R)-(+)-1-(4-Methoxyphenyl)ethylamine
(R)-(+)-4-Methoxy-α-methylbenzylamine
(S)-4-Methoxy-alpha-methylbenzylamine
(1S)-1-(4-Methoxyphenyl)ethylamine
(R)-p-Methoxy-alpha-methylbenzylamine
(R)-(+)-1-(4-Methoxyphenyl)ethylamine
(R)-(+)-1-(4-甲氧基苯基)乙胺
(R)-(+)-4-甲氧基-α-甲基苄胺
(R)-(+)-1-(4-甲氧基苯基)乙胺
CAS Number
41851-59-6
22038-86-4
MDL Number
MFCD00671659
Beilstein Number
2413029
PubChem SID
162034403
24850947
PubChem CID
641449

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6481385  LogD (pH = 7.4) -0.89107513 
Log P 1.357918  Molar Refractivity 45.4134 cm3
Polarizability 18.066288 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
<-20°C expand Show data source
Boiling Point
65°C/0.38mm expand Show data source
Density
1.02 expand Show data source
1.024 expand Show data source
1.024 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5330 expand Show data source
n20/D 1.533 expand Show data source
Optical Rotation
[α]20/D +32±2°, neat expand Show data source
+34 (neat) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
H314 expand Show data source
H314-H302 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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 2735 8/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥98.5% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
ChiPros 99+%, ee 99+% expand Show data source
Grade
produced by BASF expand Show data source
Optical Purity
enantiomeric excess: ≥98.5% expand Show data source
enantiomeric ratio: ≥99.0:1.0 (GC) expand Show data source
Empirical Formula (Hill Notation)
C9H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726842 external link
Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE
Sigma Aldrich - 18159 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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