Thiochroman-4-one

HCID 19048

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Basic information

CAS: 3528-17-4
Standard SMILES: O=C1CCSc2ccccc21
InChIKey: CVQSWZMJOGOPAV-UHFFFAOYSA-N
Molecular formula: C9H8OS
Average molar mass: 164.23 g/mol
Monoisotopic mass: 164.02958588

Names & identifiers

Preferred name: Thiochroman-4-one
IUPAC: 2,3-dihydrothiochromen-4-one
English name: Thiochroman-4-one
Molecular formula: C9H8OS
Molecular weight: 164.22

Names & synonyms

Thiochroman-4-one3528-17-44H-1-Benzothiopyran-4-one, 2,3-dihydro-2,3-Dihydro-4H-thiochromen-4-oneNSC 64353EINECS 222-548-1NSC 113603NSC 153096DTXSID10188762RefChem:897768DTXCID701112534H-1-Benzothiopyran-4-one, 2,3-dihydro-(9CI)

Show more names

T**Thiochroman-4-oneThiochroman-4-one,98%ThiochroMan-4-one 97%4H-1-Benzothiopyran-4-one, 2,3-dihydro- (9CI)

222-548-1InChI=1/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2,3-dihydrothiochromen-4-oneMFCD000068822,3-dihydro-4H-1-benzothiopyran-4-one1-thiochroman-4-oneSCHEMBL74173SZW54A3MY

Database identifiers

CAS: 3528-17-4
PubChem CID: 19048
DTXSID: DTXSID10188762
UNII: 3SZW54A3MY
EC Number: 222-548-1
Nikkaji: J2.181D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 28 · 28-30 °C (lit.)
Boiling point: 154 °C/12 · 154 °C/12 mmHg (lit.)
Density: 1.2487 · 1.2487
refractive index: 20 · n20/D 1.6395(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
form: Low Melting Solid
color: Orange
InChI: 1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey: CVQSWZMJOGOPAV-UHFFFAOYSA-N
SMILES: O=C1CCSc2ccccc12
FDA UNII: 3 SZW54A3MY · 3SZW54A3MY
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
HS Code: 29309099 · 29309099
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.