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68285-24-5 molecular structure
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(1S)-1-(2-methoxyphenyl)ethan-1-amine

ChemBase ID: 143052
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1OC)N
Canonical SMILES:
COc1ccccc1[C@@H](N)C
InChI:
InChI=1S/C9H13NO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1
InChIKey:
VENQOHAPVLVQKV-ZETCQYMHSA-N

Cite this record

CBID:143052 http://www.chembase.cn/molecule-143052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(2-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(2-methoxyphenyl)ethanamine
Synonyms
(S)-o-Methoxy-alpha-methylbenzylamine
(S)-1-(2-Methoxyphenyl)ethylamine, ChiPros®,
(1S)-1-(2-methoxyphenyl)ethanamine
(S)-1-(2-Methoxyphenyl)ethylamine
(S)-2-Methoxy-α-methylbenzylamine
(S)-1-(2-甲氧苯基)乙胺,ChiPros®
(S)-1-(2-甲氧基苯基)乙胺
(S)-2-甲氧基-α-甲基苄胺
CAS Number
68285-24-5
MDL Number
MFCD00671658
Beilstein Number
4840674
PubChem SID
162237275
PubChem CID
853082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 853082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5898026  LogD (pH = 7.4) -0.4201213 
Log P 1.357918  Molar Refractivity 45.4134 cm3
Polarizability 18.066557 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)
Boiling Point
118°C/17mm expand Show data source
Hydrophobicity(logP)
1.322 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20-34 expand Show data source
21/22-34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
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-H311-H314-H318 expand Show data source
H314-H331 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Purity
≥98.5% (GC) expand Show data source
95% expand Show data source
99% expand Show data source
99%, ee 98+% expand Show data source
Grade
produced by BASF expand Show data source
Optical Purity
enantiomeric excess: ≥98.5% expand Show data source
Empirical Formula (Hill Notation)
C9H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 727148 external link
Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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