CAS 504-78-9 Thiazolidine (HCID 10444)

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Basic information

CAS: 504-78-9
Standard SMILES: C1CSCN1
InChIKey: OGYGFUAIIOPWQD-UHFFFAOYSA-N
Molecular formula: C3H7NS
Average molar mass: 89.16 g/mol
Monoisotopic mass: 89.0299204

Names & identifiers

Preferred name: Thiazolidine
IUPAC: 1,3-thiazolidine
English name: Thiazolidine
Molecular formula: C3H7NS
Molecular weight: 89.16

Names & synonyms

THIAZOLIDINE504-78-91,3-ThiazolidineTetrahydrothiazoleThiazolidinesI320806BKWNSC-357911CHEBI:50120DTXSID10198447RefChem:389315CHEBI:35622CHEBI:38333

Show more names

Teneint-HRing ParentThiazolidine >Thiazolidine 95%Thiazolidine ,98%Cysteine Impurity 11

DTXCID40120938208-002-51-Thia-3-azacyclopentaneThiazole, tetrahydro-MFCD00005211CHEMBL1916078CCRIS 4275EINECS 208-002-5

Database identifiers

CAS: 504-78-9
PubChem CID: 10444
DTXSID: DTXSID10198447
ChEMBL: CHEMBL1916078
ChEBI: CHEBI:50120
UNII: I320806BKW
EC Number: 208-002-5
Nikkaji: J149.955F

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 5
Formal charge: 0
Complexity: 30

Experimental & physicochemical properties

Kovats Retention Index · 2 items

902；903；909

1460

Physicochemical properties

Boiling point: 72 · 72-75 °C/25 mmHg (lit.)
Density: 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5508(lit.)
Flash point: 133 °F · 133 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Sparingly), Methanol (Slightly)
pka: 8.84 · 8.84±0.20(Predicted)
form: Liquid
color: Clear colorless
InChI: 1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2
InChIKey: OGYGFUAIIOPWQD-UHFFFAOYSA-N
SMILES: C1CSCN1
LogP

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (10.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (10.4%)；Eye Irrit. 2A (10.4%)；STOT SE 3 (10.4%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
rtecs: XJ5123700
ridadr: UN 1993 3/PG 3
hs_code: 29341000
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS07,GHS02
hazard_code: C