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64715-85-1 molecular structure
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(1R)-2-methoxy-1-phenylethan-1-amine

ChemBase ID: 141799
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
COC[C@@H](c1ccccc1)N
Canonical SMILES:
COC[C@@H](c1ccccc1)N
InChI:
InChI=1S/C9H13NO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3/t9-/m0/s1
InChIKey:
CMTDMIYJXVBUDX-VIFPVBQESA-N

Cite this record

CBID:141799 http://www.chembase.cn/molecule-141799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-2-methoxy-1-phenylethan-1-amine
IUPAC Traditional name
(1R)-2-methoxy-1-phenylethanamine
Synonyms
(R)-α-(Methoxymethyl)benzylamine
(R)-(-)-2-Methoxy-1-phenylethylamine
CAS Number
64715-85-1
MDL Number
MFCD01862274
Beilstein Number
4799722
PubChem SID
162236033
PubChem CID
11019045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712876 external link Add to cart Please log in.
Data Source Data ID
PubChem 11019045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.80327  LogD (pH = 7.4) -0.51891696 
Log P 1.1118058  Molar Refractivity 45.2451 cm3
Polarizability 18.083508 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)
Optical Rotation
[α]/D -52.0±2.0°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38-43-52 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
95.0-105.0% (with HClO4, T) expand Show data source
Empirical Formula (Hill Notation)
C9H13NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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