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82796-69-8 molecular structure
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(1S)-1-(3-methoxyphenyl)ethan-1-amine

ChemBase ID: 302454
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
C[C@@H](c1cccc(c1)OC)N
Canonical SMILES:
COc1cccc(c1)[C@@H](N)C
InChI:
InChI=1S/C9H13NO/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7H,10H2,1-2H3/t7-/m0/s1
InChIKey:
CJWGCBRQAHCVHW-ZETCQYMHSA-N

Cite this record

CBID:302454 http://www.chembase.cn/molecule-302454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(3-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(3-methoxyphenyl)ethanamine
Synonyms
(S)-m-Methoxy-alpha-methylbenzylamine
(S)-(-)-1-(3-Methoxyphenyl)ethylamine
(S)-(-)-1-(3-甲氧基苯基)乙胺
CAS Number
82796-69-8
MDL Number
MFCD00671656

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.643558  LogD (pH = 7.4) -0.83194155 
Log P 1.357918  Molar Refractivity 45.4134 cm3
Polarizability 18.066322 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
5°C expand Show data source
Boiling Point
66°C/0.38mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Density
1.023 expand Show data source
Refractive Index
1.5335 expand Show data source
Optical Rotation
-27 (neat) 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
Hazard Class
8 expand Show data source
Packing Group
III 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
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H314-H318-H302 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
ChiPros 99+%, ee 99+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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