DL-α-Methylbenzylamin
1-Phenethylamine
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Grundinformationen
- CAS
618-36-0- Standard-SMILES
CC(N)c1ccccc1- InChIKey
RQEUFEKYXDPUSK-UHFFFAOYSA-N- Summenformel
- C8H11N
- Durchschnittliche Molmasse
- 121,18 g/mol
- Monoisotopische Masse
- 121,08914936
Namen und Bezeichner
- Bevorzugter Name
- 1-Phenethylamine
- IUPAC
- 1-phenylethanamine
- Lokaler Name
- DL-α-Methylbenzylamin
- Englischer Name
- DL-alpha-Methylbenzylamine
- Summenformel
- C8H11N
- Molmasse
- 121.18
Namen und Synonyme
1-Phenylethanamine1-PhenylethylamineALPHA-METHYLBENZYLAMINEalpha-Phenylethylamine1-Phenethylaminealpha-Aminoethylbenzene1-Amino-1-phenylethane98-84-0alpha-Phenethylaminealpha-MethylbenzenemethanamineSumine 2079Ethanamine, 1-phenyl-
Weitere Namen anzeigen
α-Methylbenzylamine-aLALPHA-PEADL-1-PHENYLETHYLAMINEDL-A-PHENYLETHYLAMINEdl-à-methylbenzylamineDL-alfa-Methylbenzylamine(¬
Ethylamine, 1-phenyl-(1-Aminoethyl)benzeneBenzene, (1-amino-ethyl)-HZ9DM6B2MTBenzylamine, alpha-methyl-Benzenemethanamine, alpha-methyl-Benzenemethaneamine, alpha-methyl-NSC-8391
Datenbank-Bezeichner
- CAS
618-36-0、98-84-0- PubChem CID
- 7408
- DTXSID
DTXSID40862301- ChEMBL
CHEMBL278059- ChEBI
CHEBI:670- UNII
- HZ9DM6B2MT
- EC Number
- 202-706-6、210-545-8
- Nikkaji
- J66.056F
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 26 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 74
Experimentelle und physikochemische Eigenschaften
LogP1.49
OdorMILD AMMONIACAL ODOR
Density0.9535 @ 20 °C/20 °C
Color/FormWATER-WHITE LIQ
Solubility
SOL IN MOST ORG SOLVENTS & HYDROCARBONS
42 mg/L at 20 °C
Flash Point
79.4 °C
175 °F (79 °C) OC
Boiling Point188.5 °C
Melting Point
-65 °C
< 25 °C
Vapor Density4.2 (AIR= 1)
Vapor Pressure
0.5 [mmHg]
0.5 MM HG @ 20 °C
Refractive Index
INDEX OF REFRACTION: 1.5238 @ 25 °C/D; SADTLER REFERENCE NUMBER: 5859 (IR, PRISM); 8420 (IR, GRATING); 1640 (UV); 207 (NMR, VARIAN) /DL-FORM/
INDEX OF REFRACTION: 1.5366 @ 20 °C
Physical Description
Liquid
Clear liquid with a mild odor of ammonia; [HSDB] Colorless liquid; [MSDSonline]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- -65 °C · -65 °C
- Siedepunkt
- 185 °C756 · 185 °C756 mm Hg(lit.)
- Dichte
- 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.7 hPa · 0.7 hPa (20 °C)
- Brechungsindex
- 20 · n20/D 1.526(lit.)
- Flammpunkt
- 175 °F · 175 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 42 g/l · 42g/l
- Aggregatzustand
- Liquid
- pka
- 9.04 · 9.04±0.10(Predicted)
- Farbe
- Clear colorless to light yellow
- Wasserlöslichkeit
- 4.2 g/100 · 4.2 g/100 mL (20 ºC)
- Merck
- 14 · 14,6026
- BRN
- 636127 · 636127
- Dielectric constant
- 4.4 · 4.4(18℃)
- Stabilität
- Stable, but absorbs carbon dioxide from the air. Store under an inert atmosphere. Incompatible with strong oxidizing agents, carbon dioxide.
- InChI
- 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
- InChIKey
- RQEUFEKYXDPUSK-UHFFFAOYSA-N
- SMILES
- NC(C)c1ccccc1
- LogP
- 1.31 at · 1.31 at 25℃
- CAS Datenbank
- 618 · 618-36-0(CAS DataBase Reference)
- NIST chemische Informationen
- Benzenemethanamine, «alpha»-methyl-, (.+/-.)-(618-36-0)
- EPA chemische Informationen
- Benzenemethanamine, .alpha.-methyl- (618-36-0)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]；H312: Harmful in contact with skin [Warning Acute toxicity, dermal]；H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Danger
Gefahrenhinweise
Regulatory Information
Benzenemethanamine, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, .alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
Fire PotentialMODERATE, WHEN EXPOSED TO HEAT OR FLAME; CAN REACT WITH OXIDIZING MATERIALS
Hazards Summary
Emergency treatment: Irritants; [HSDB] Corrosive to skin and eyes, based on animal studies; [CHEMINFO] A corrosive substance that may cause burns; [eChemPortal: ESIS] Causes burns; Harmful by ingestion or skin absorption; Inhalation may cause corrosive effects to the upper respiratory tract and lungs; [Aldrich MSDS]
NFPA Hazard Classification
2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.
2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.
0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and Categories
Acute Tox. 4 (100%)；Acute Tox. 4 (99.4%)；Skin Corr. 1B (100%)；Eye Dam. 1 (67.7%)
Acute toxicity - category 4；Acute toxicity - category 4；Skin corrosion - category 1B
Flammable liquids - Category 4；Acute toxicity (Oral) - Category 4；Acute toxicity (Dermal) - Category 4
Acute Tox. 4 *；Acute Tox. 4 *；Skin Corr. 1B
Acute Tox. 4 *；Acute Tox. 4 *；Skin Corr. 1B
Sicherheit und Schutzausrüstung
Fire Fighting ProceduresALCOHOL FOAM, CARBON DIOXIDE, DRY CHEMICAL
Toxikologische Informationen
InteractionsLINOLEIC ACID MIXED WITH ALPHA-METHYL BENZYLAMINE IN A 1:1 MOLAR RATIO & FED TO RATS, ON A HIGH CHOLESTEROL DIET, @ 0.2% OF THE DIET HAD NO EFFECT ON PLASMA & LIVER LIPID LEVELS.
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Non-Human Toxicity Excerpts
BENZYLAMINES WITH SUBSTITUENTS SUCH AS METHYL ATTACHED TO RING & WITH SUBSTITUENTS SUCH AS METHYL & ETHYL ATTACHED TO ALPHA-CARBON WERE EFFECTIVE IN INHIBITING PHENETHANOLAMINE N-METHYL TRANSFERASE IN N-METHYLATION OF NOREPINEPHRINE TO FORM EPINEPHRINE.
BETA-PHENYLETHYLAMINE-HCL GAVE 1ST-ORDER INHIBITION OF SODIUM ION-DEPENDENT GLYCINE ENTRY INTO PIGEON ERYTHROCYTES. ION RATHER THAN FREE AMINE WAS THE INHIBITOR. ALPHA-PHENETHYLAMINE-HCL WAS EFFECTIVE INHIBITOR ALSO.
IN RATS IV INJECTION OF 0.5-5 MG/KG HAD A PRESSOR EFFECT WHEREAS 10 MG/KG CAUSED A TEMPORARY DEPRESSOR EFFECT & INHIBITION OF RESP. DECR IN HEART BEAT IN DOGS & INHIBITION OF RESP IN RATS WERE OBSERVED ONLY WHEN LARGE DOSE (10-20 MG/KG) WAS ADMIN.
Regulatorische Informationen
Regulatory Information
Benzenemethanamine, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, .alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 10-23
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2735 8/PG 2
- hs_code
- 29214980
- RTECS-Nr.
- DP5775000
- risk_code
- 21/22-34
- hazard_code
- C
- safety_code
- 26-28-36/37/39-45-28A
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible, corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Selbstentzündungstemperatur
- 355 °C
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesDEMETHYLATION OF N-METHYLPHENYLALKYLAMINES BY RAT LIVER HOMOGENATES.
Cellular LocationsCytoplasm
Verwendung und Herstellung
Uses
Used for synthesis and as an emulsifying agent; [Hawley] Used as a resolving agent and chiral intermediate; [Merck Index]
SYNTHESIS; EMULSIFYING AGENT
U.S. Production2023: 250,000 - <550,000 lb；2022: 550,000 - <1,000,000 lb；2021: 250,000 - <550,000 lb；2020: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
Methods of ManufacturingPREPARED BY REDUCTION OF ACETOPHENONE IN LIQUID AMMONIA: ROBINSON, SNYDER, ORG SYN COLL VOL III, 717 (1955).
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenemethanamine, .alpha.-methyl-: ACTIVE
Anwendungen
VerwendenUsed for synthesis and as an emulsifying agent; used as a resolving agent and chiral intermediate.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.
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