CAS 22038-86-4 (R)-1-(4-Methoxyphenyl)ethylamine (HCID 641449)

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Basic information

CAS: 22038-86-4
Standard SMILES: COc1ccc([C@@H](C)N)cc1
InChIKey: JTDGKQNNPKXKII-SSDOTTSWSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: (R)-1-(4-Methoxyphenyl)ethylamine
IUPAC: (1R)-1-(4-methoxyphenyl)ethanamine
English name: (R)-(+)-1-(4-Methoxyphenyl)ethylamine
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

(R)-1-(4-Methoxyphenyl)ethylamineRefChem:407109(+)-1-(4-methoxyphenyl)ethylamine606-907-322038-86-4(R)-(+)-1-(4-Methoxyphenyl)ethylamine(1R)-1-(4-methoxyphenyl)ethanamine(R)-1-(4-methoxyphenyl)ethanamineMFCD00671659(R)-1-(4-methoxyphenyl)ethan-1-amine(R)-(+)-4-Methoxy-alpha-methylbenzylamine(1R)-1-(4-methoxyphenyl)ethan-1-amine

Show more names

(R)-(+)-4-Methoxy-(R)-p-MethoxyphenylethylamineR - the Methoxy phenethylaMineR(+)-1-(4-Methoxyphenyl)Ethyla(R)-p-Methoxy-ethylbenzylamine(1R)-1-(4-Methoxyphenyl)ethaneamine

(1R)-1-(4-methoxyphenyl)ethylamine(r)-(+)-1-(4-methoxy-phenyl)-ethylamines-(-)-1-(4-methoxyphenyl)ethylamine(R)-(+)-4-Methoxy-A-methylbenzylaminer-(+)-1-(4-methoxyphenyl)ethylamineR(+)-1-(4-methoxyphenyl)ethylamine(R)-1-(4-Methoxy-phenyl)-ethylamineSCHEMBL57137

Database identifiers

CAS: 22038-86-4
PubChem CID: 641449
DTXSID: DTXSID90348903
UNII: 6888C236S9
EC Number: 606-907-3
Nikkaji: J57.087G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: -20 °C · <-20°C
Boiling point: 65 °C · 65°C 0,4mm
alpha: 32 · 32 º (neat)
Density: 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.533
Flash point: 65 °C/0.38mm · 65°C/0.38mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.29 · 9.29±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
Water Solubility: Soluble in water (10g/L).
Sensitive: Air Sensitive
BRN: 2413029 · 2413029
InChI: InChI=1/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/s3
InChIKey: JTDGKQNNPKXKII-SSDOTTSWSA-N
SMILES: [C@@H](C1C=CC(OC)=CC=1)(N)C |&1:0,r|

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (99.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (71.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (71.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H412 (71.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 151 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12055

Hazard Classes and CategoriesAcute Tox. 4 (99.3%)；Skin Corr. 1B (100%)；Skin Sens. 1A (71.5%)；Eye Dam. 1 (71.5%)；Aquatic Chronic 3 (71.5%)

Regulatory information

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12055

Safety data

Chemistry & industry

Applications · 2 items

Uses(R)-(+)-1-(4-Methoxyphenyl)ethylamine use in diastereo-and enantioselective Michael addition reactions. Thiazoles has been prepared from (R)-(+)-1-(4-Methoxyphenyl)ethylamine.

Uses(R)-(+)-4-Methoxy-α-methylbenzylamine can be used as a reactant to prepare: Enantiopure stereoisomers of hemicryptophanes, which are used for the recognition of glucopyranosides. Bicyclic Geissman-Waiss lactone via intramolecular ring-closure reaction of the diastereomeric mixture of sulfonium salts. N-[(1R)-1-(4-Methoxyphenyl)ethyl]-N′-methylthiourea by reacting with methyl isothiocyanate.