4,5,6,7-Tetrahydro-4-oxothionaphthene (HCID 83418)

Names & identifiers

Preferred name: 4,5,6,7-Tetrahydro-4-oxothionaphthene
IUPAC: 6,7-dihydro-5H-1-benzothiophen-4-one
English name: 4-Keto-4,5,6,7-tetrahydrothianaphthene
Molecular formula: C8H8OS
Molecular weight: 152.21

Names & synonyms

13414-95-46,7-Dihydrobenzo[b]thiophen-4(5H)-oneBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiopheneTA3LE3X96K4,5,6,7-Tetrahydro-4-oxothionaphthene6,7-Dihydrobenzo(b)thiophen-4(5H)-oneBenzo(b)thiophen-4(5H)-one, 6,7-dihydro-NSC-990024-Oxo-4,5,6,7-tetrahydrobenzo(b)thiopheneDTXSID4065440RefChem:198489

Show more names

AKOS 922152H-thiochroMeneAKOS BBS-00000945RARECHEM AK MA K0036,7-Dihydrobenzothiophen-4-one6,7-DIHYDRO-4-BENZO(B)THIOPHENETETRAHYDROBENZO(B)THIOPHEN-4-ONE4-Oxotetrahydrobenzo(b)thiophene

DTXCID50341916,7-Dihydro-4-benzo[b]thiophenone6,7-dihydro-5H-benzo[b]thiophen-4-one4-Keto-4,5,6,7-tetrahydrothianaphthene6,7-dihydro-5H-1-benzothiophen-4-oneMFCD000058616,7-Dihydro-1-benzothiophen-4(5H)-one6,7-Dihydrobenzo[b]thiophen-4-one

Database identifiers

CAS: 13414-95-4
PubChem CID: 83418
DTXSID: DTXSID4065440
UNII: TA3LE3X96K
EC Number: 236-510-7
Nikkaji: J317.869B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 38 · 38-40 °C(lit.)
Boiling point: 120 °C · 120 °C (10 mmHg)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
refractive index: 1.5895 · 1.5895-1.5915
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in chloroform.
form: 40 °C · 40°C Liquid
color: White to yellow
BRN: 112276 · 112276
InChI: InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N
SMILES: S1C2=C(C(=O)CCC2)C=C1
FDA UNII: 3 LE3X96K · TA3LE3X96K
EPA Substance Registry System: -4 · Benzo[b]thiophen-4(5H)-one, 6,7-dihydro- (13414-95-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25-36/37/39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
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)

Aggregated GHS information provided per 2 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 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25-36/37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-: INACTIVE

Applications

UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs and is also used in medicine.