CAS 2014-75-7 Phenyl-2-aminoethyl sulfide (HCID 37013)

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Basic information

CAS: 2014-75-7
Standard SMILES: NCCSc1ccccc1
InChIKey: UBKQRASXZMLQRJ-UHFFFAOYSA-N
Molecular formula: C8H11NS
Average molar mass: 153.25 g/mol
Monoisotopic mass: 153.06122035

Overview

dopamine-beta-hydroxylase substrate; structure given in first source

Names & identifiers

Preferred name: Phenyl-2-aminoethyl sulfide
IUPAC: 2-phenylsulfanylethanamine
English name: phenyl-2-aminoethyl sulfide
Molecular formula: C8H11NS
Molecular weight: 153.24

Names & synonyms

2014-75-7PhenylthioethylaminePhenyl-2-aminoethyl sulfideEthanamine, 2-(phenylthio)-PAESB0SD0G9QMHNSC-203124NSC-215186DTXSID80173968RefChem:172982DTXCID80964592-(phenylthio)ethanamine

Show more names

2-(phenylthio)ethanamine(SALTDATA: HCl)

2-phenylsulfanylethanamine2-(phenylsulfanyl)-1-ethanamine2-(phenylsulfanyl)ethan-1-amine2-(phenylsulfanyl)ethanamineMFCD000148242-phenylthioethylamine2-aminoethyl phenyl sulfide2-(PHENYLTHIO)ETHAN-1-AMINE

Database identifiers

CAS: 2014-75-7
PubChem CID: 37013
DTXSID: DTXSID80173968
ChEMBL: CHEMBL1159899
UNII: B0SD0G9QMH
EC Number: 850-180-7
Nikkaji: J499.895B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 79.3

Experimental & physicochemical properties

Dissociation Constants9

Physicochemical properties

Melting point: 233 °C · 233 °C (decomp)(Solv: ethanol (64-17-5))
Boiling point: 84.6 °C · 84.6 °C(Press: 0.2 Torr)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
pka: 8.73 · 8.73±0.10(Predicted)
form: liquid
color: Colourless to yellow
FDA UNII: 0 SD0G9QMH · B0SD0G9QMH
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P301+P330+P331
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.