CAS 589-08-2 N-Methylbenzeneethanamine (HCID 11503)

Overview

N-methylphenethylamine has been reported in Senegalia berlandieri, Senegalia roemeriana, and other organisms with data available.

Names & identifiers

Preferred name: N-Methylbenzeneethanamine
IUPAC: N-methyl-2-phenylethanamine
English name: N-Methylphenethylamine
Molecular formula: C9H13N
Molecular weight: 135.21

Names & synonyms

N-Methylphenethylamine589-08-2N-Methyl-2-phenylethanamineBenzeneethanamine, N-methyl-N-Methyl-N-(2-phenylethyl)amineN-methyl-2-phenyl-ethanamineN-Methylbenzeneethanaminen-methylphenylethylamineNSC-11395702N4V81704DTXSID10207629RefChem:830761

Show more names

WIN 5553JACS-589-08-2Phenethylmethylaminen-methyl-phenethylamin

DTXCID10130120209-632-3N-Methyl-2-phenylethylamineN-Methyl-phenethylamine1-Phenyl-2-methylaminoethaneMethyl(2-Phenylethyl)AmineMethyl-phenethyl-aminePHENETHYLAMINE, N-METHYL-

Database identifiers

CAS: 589-08-2
PubChem CID: 11503
DTXSID: DTXSID10207629
ChEMBL: CHEMBL45763
UNII: 02N4V81704
EC Number: 209-632-3
Nikkaji: J53.745D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 74.8

Experimental & physicochemical properties

DrugsDEA NFLIS-Drug Category -> Phenethylamines

LogP1.68

Solubility<0.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 116 °C · 116°C (estimate)
Boiling point: 203 °C · 203 °C(lit.)
Density: 0.93 g/mL · 0.93 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.516(lit.)
Flash point: 165 °F · 165 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Sparingly), Methanol (Slightly)
pka: 10.31 · pKa 10.31(H2O,t undefined,I undefined) (Uncertain)
form: Liquid
color: Clear colorless to light yellow
Specific Gravity: 0.93 · 0.930
BRN: 636347 · 636347
InChI: 1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
SMILES: CNCCc1ccccc1
CAS DataBase Reference: 589 · 589-08-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 N4V81704 · 02N4V81704
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xn
Risk Statements: 34 · 34-42/43-52/53-41-22
Safety Statements: 26 · 26-36/37/39-45-61-39
RIDADR: 2735 · UN 2735 8/PG 3
WGK Germany: 3 · 3
RTECS: 9625000 · SH9625000
F: 10 · 10-34
Hazard Note: Corrosive
HazardClass: 8 · 8
HS Code: 29214900 · 29214900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

F: 10-34
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: SH9625000
ridadr: UN 2735 8/PG 3
hs_code: 29214900
risk_code: 34-42/43-52/53-41-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xn
hazard_note: Corrosive
safety_code: 26-36/37/39-45-61-39
hazard_class: 8
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H318
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesN-Methyl-phenethylamine can be used as a reactant: To synthesize N-methyl-phenethylamine based tertiary amines by reacting with different alkyl halides in the presence of triphenylphosphine (TPP) and diisopropylazocarboxylate (DIAD) via N-alkylation reaction. To fabricate photochemically stable, super-sensitive, and highly selective fluorescent film for the detection of N-methamphetamine (an illicit drug). To prepare biologically active squaric acid N-hydroxylamide amide derivatives.