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(R)-(+)-1-Phenylethylamine structure
(R)-(+)-1-Phenylethylamine structure

(R)-(+)-1-Phenylethylamine

Iupac Name:(1R)-1-phenylethanamine
CAS No.: 3886-69-9
Molecular Weight:121.183
Modify Date.: 2022-11-29 11:42
Introduction:

Colorless to light yellow liqui


(1R)-1-phenylethanamine is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.

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1. Names and Identifiers
1.1 Name
(R)-(+)-1-Phenylethylamine
1.2 Synonyms

)-α-Methylbenzylamine (-)-PEA (+)-D-ALPHA-METHYLBENZYLAMINE (+)-α-Methylbenzylamine (+)-α-PHENYLETHYLAMINE (1R)-(+)-1-Phenylethylamine (1R)-1-PHENYLETHANAMINE (1R)-1-PHENYLETHYLAMINE (1S)-1-PHENYLETHYLAMINE (R)-(+)-(1-phenyl)ethylamine (R)-(+)-Alpha-Methylbenzylamine (R)-(+)-α-Methylbenzylamine (R)-1-phenylethanamine (R)-1-phenylethylamine (R)-α-Methylbenzenemethanamine (R,S)-(±)-1-Phenylethylamine (rac)-1-phenylethylamine (S)-(&minus)-1-Phenylethylamine (S)-(&minus)-α-Methylbenzylamine (S)-(-)-1-Phenylethylamine (S)-(-)-Alpha-Methylbenzylamine (S)-(-)-α-Methylbenzylamine (S)-1-PHENYLETHANAMINE (S)-1-phenyl-ethylamine (s)-benzenemethanamin 1-Phenylethanamine 1-Phenylethylamine aniline, N-ethyl- ANILINE,N-ETHYL Benzenamine, N-ethyl- Benzene, (1-amino-ethyl)- benzenemethanamine, a-methyl-, (aR)- Benzenemethanamine, α-methyl- Benzenemethanamine, α-methyl-, (R)- Benzenemethanamine, α-methyl-, (αR)- Benzenemethaneamine, α-methyl- Benzylamine, α-methyl- D(+)-ALPHA-METHYLBENZYLAMINE D-(+)-ALPHA-PHENYLETHYLAMINE D-(+)-A-METHYLBENZYLAMINE D-ALPHA-METHYLBENZYLAMINE D-ALPHA-PHENYLETHYLAMINE DL-1-Phenylethylamine DL-α-Methylbenzylamine DL-α-Phenylethylamine D-Phenethylamine D-PHENYLETHYLAMINE EINECS 223-423-4 Ethanamine, 1-phenyl- L(-)-alpha-Methylbenzylamine L-Phenethylamine L-PHENYLETHYLAMINE MFCD00064405 n-Ethyl aniline N-Ethylaminobenzene N-Ethylaniline N-Ethylaniline [UN2272] [Poison] N-Ethylbenzenamine N-ethylbenzeneamine N-Ethyl-N-phenylamine p-Ethylaminobenzene phenylethanamine R(+)-Alpha-methylbenzylamine R-(+)-α-Phenylethylamine rac-1-phenylethylamine S(-)PHENYLETHYLAMINE S-(-)-α-phenylethylamine α-methyl benzylamine α-Methylbenzylamine α-Phenylethylamine

1.3 CAS No.
3886-69-9
1.4 CID
643189
1.5 EINECS(EC#)
223-423-4
1.6 Molecular Formula
C8H11N (isomer)
1.7 Inchi
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
1.8 InChkey
RQEUFEKYXDPUSK-SSDOTTSWSA-N
1.9 Canonical Smiles
CC(C1=CC=CC=C1)N
1.10 Isomers Smiles
C[C@H](C1=CC=CC=C1)N
2. Properties
3.1 Density
0.95
3.1 Melting point
-10℃
3.1 Boiling point
184-186℃
3.1 Refractive index
1.525-1.527
3.1 Flash Point
75℃
3.1 Precise Quality
121.08900
3.1 PSA
26.02000
3.1 logP
2.40660
3.1 Solubility
40g/l
3.2 Appearance
Clear colorless Liquid
3.3 Storage
Air Sensitive. Store under Argon. Ambient temperatures.
3.4 Chemical Properties
Colorless to light yellow liqui
3.5 Color/Form
WATER-WHITE LIQ
3.6 PH
>7 (40g/l, H2O, 20℃)
3.7 pKa
9.04±0.10(Predicted)
3.8 Water Solubility
H2O: 40 g/L (20 oC)
3.9 Spectral Properties
INDEX OF REFRACTION: 1.5366 @ 20 DEG C
3.10 Stability
Stable under normal temperatures and pressures.
3.11 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: The (R)-enantiomer of 1-phenylethanamine.
4.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 109 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (98.17%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (94.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (62.39%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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.

Precautionary Statement Codes
P260, P264, P270, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501
4.3 Purification Methods
Dissolve the amine in toluene, dry over NaOH and distil; fraction boiling at 187-188o/atm is collected. Store it under N2 to avoid forming the carbamate and urea. Similarly for the S-(-) enantiomer [2627-86-3]. [Ingersoll Org Synth Coll Vol II 503 1943, Robinson & Snyder Org Synth Coll Vol III 717 1955, Beilstein 12 IV 2424, 2425.] (R)-(+)-1-Phenylethylamine Preparation Products And Raw materials Preparation Products
4. Safety and Handling
5.1 Symbol
GHS05, GHS07
5.1 Hazard Codes
C
5.1 Signal Word
Danger
5.1 Risk Statements
R21/22;R34
5.1 Safety Statements
S26;S28;S36/37/39;S45
5.1 Packing Group
III
5.1 Hazard Class
8
5.1 Hazard Declaration
H302 + H312-H314
5.1 RIDADR
UN 2735
5.1 Fire Fighting Procedures
ALCOHOL FOAM, CARBON DIOXIDE, DRY CHEMICAL
5.2 FirePotential
MODERATE, WHEN EXPOSED TO HEAT OR FLAME; CAN REACT WITH OXIDIZING MATERIALS
5.3 Caution Statement
P280-P305 + P351 + P338-P310
5.3 WGK Germany
3
5.3 Safety

Hazard Codes:?CorrosiveC
Risk Statements: 21/22-34
R21/22:Harmful in contact with skin and if swallowed.?
R34:Causes burns.
Safety Statements: 26-28-36/37/39-45-27?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S28:After contact with skin, wash immediately with plenty of soap-suds.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S27:Take off immediately all contaminated clothing.
RIDADR: UN 2735 8/PG 2
WGK Germany: 3
F: 3-10-23-34
HazardClass: 8
PackingGroup: III
HS Code: 29214980

5.4 Sensitive
Air Sensitive
5.5 Specification

?Benzenemethanamine, a-methyl-, (aR)- , its cas register number is 3886-69-9. It also can be called?(+/-)-alpha-Methylbenzylamine ; (R,S)-(+/-)-1-Phenylethylamine ; alpha.-Methylbenzylamine ; alpha.-Phenylethylamine ; 1-Phenylethanamin ; 1-Phenylethanamine?; (R)-alpha-Methylbenzenemethanamine .
?Benzenemethanamine, a-methyl-, (aR)- (CAS NO.3886-69-9) is a?colorless to light yellow liquid.

5.6 Toxicity

RTECS#: CAS# 3886-69-9: None listed
LD50/LC50: RTECS: Not available. Other: CAS 3886-69-9: supplier info (prod 15182) Oral, rat LD50: 950 mg/kg. Skin, rabbit LD50: 730 mg/kg. Inh, rat: no acute danger.?
Carcinogenicity: (R)-(+)-1-Phenylethylamine - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
Other: The toxicological properties have not been fully investigated. Mutagenicity: Ames-test: negative.?

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
9. Other Information
9.0 Usage
(R)-(+)-1-Phenylethylamine is a chiral amine used for the determination of the enantiomeric purity of acids.
9.1 Usage
(R)-(+)-1-Phenylethylamine is used as an intermediate in organic synthesis. It is also used to determine the enantiomeric purity of acids.
9.2 Manufacturing Info
Benzenemethanamine, .alpha.-methyl-, (.alpha.R)-: ACTIVE
9.3 Merck
14,6026
9.4 BRN
2410916
9.5 Chemical Properties
Colorless to light yellow liqui
9.6 Uses
(R)-(+)-a-Methylbenzylamine also known as (R)-(+)-1-Phenylethylamine may be used in resolution of a chiral arylalkylamine involving high-conversion enantioselective condensation with capric acid followed by hydrolysis to yield corresponding (R)-(+)-amide.
10. Computational chemical data
  • Molecular Weight: 121.183g/mol
  • Molecular Formula: C8H11N
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 121.089149355
  • Monoisotopic Mass: 121.089149355
  • Complexity: 74.6
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 26
  • Heavy Atom Count: 9
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADCjBGAQyAIBAAACAAiBCAACCAAAgAAAIiIAABIgIICKAkRGAIABgkAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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