CAS 21581-45-3 3,4-Dichlorophenethylamine (HCID 217958)

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Basic information

CAS: 21581-45-3
Standard SMILES: NCCc1ccc(Cl)c(Cl)c1
InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
Molecular formula: C8H9Cl2N
Average molar mass: 190.07 g/mol
Monoisotopic mass: 189.01120465

Overview

2-(3,4-dichlorophenyl)ethanamine is an organic molecular entity.

Names & identifiers

Preferred name: 3,4-Dichlorophenethylamine
IUPAC: 2-(3,4-dichlorophenyl)ethanamine
English name: 3,4-DICHLOROPHENETHYLAMINE
Molecular formula: C8H9Cl2N
Molecular weight: 190.07

Names & synonyms

3,4-Dichlorophenethylamine21581-45-3DTXSID60276921RefChem:485982DTXCID20203036626-552-82-(3,4-Dichlorophenyl)ethanamine2-(3,4-dichlorophenyl)ethan-1-amineBenzeneethanamine, 3,4-dichloro-2-(3,4-Dichlorophenyl)ethylamine2-(3,4-Dichloro-phenyl)-ethylamineMFCD00060617

Show more names

RARECHEM AL BW 0053TIMTEC-BB SBB003664Prochlorperazine Monomer3,4-Dichlorophenethanamine3,4-Dichlorobenzeneethanamine3,4-DICHLOROPHENETHYLAMINE 99%3,4-Dichlorophenethylamine ,99%3,4-Dichlorophenethylamine, 98%

CHEMBL1472302-(3,4,-Dichlorophenyl)Ethylamine42J3,4-dichloropenylethylamine3,4-dichlorobenzylmethylamineSCHEMBL184185SCHEMBL2214679SCHEMBL2991065

Database identifiers

CAS: 21581-45-3
PubChem CID: 217958

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 280 °C · 280 °C(lit.)
Density: 1.268 g/mL · 1.268 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5670(lit.)
Flash point: 230 °F · >230 °F
form: Liquid
pka: 9.3 · 9.30±0.10(Predicted)
Specific Gravity: 1.28 · 1.28
color: Clear colorless to light yellow
InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
SMILES: C1(CCN)=CC=C(Cl)C(Cl)=C1
CAS DataBase Reference: 21581 · 21581-45-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (93.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (93.2%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2735
hs_code: 29214990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 26
hazard_class: IRRITANT, TOXIC
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,4-Dichlorophenethylamine may be used to synthesize N-(3′,4′-dichlorophenyl)ethyl-4-azahexacyclo[5.4.1.02,6.03,10.05,9.08,11]dodecan-3-ol and 2-[2-(3,4-dichlorophenyl)ethylamino]-1-pyridin-3-ylethanol.

General Description3,4-Dichlorophenethylamine can be obtained by reacting 3,4-dichlorophenylacetonitrile with suspension of lithium aluminum hydride (LiAlH4) in dry diethyl ether in the presence of N2.