Benzothiophene 1,1-dioxide

HCID 69997CAS 825-44-5

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Basic information

Standard SMILES: O=S1(=O)C=Cc2ccccc21
InChIKey: FRJNKYGTHPUSJR-UHFFFAOYSA-N
Molecular formula: C8H6O2S
Average molar mass: 166.2 g/mol
Monoisotopic mass: 166.00885043

Overview

1H-1lambda~6~-benzo[b]thiophene-1,1-dione is a benzenoid aromatic compound.

Names & identifiers

Preferred name: Benzothiophene 1,1-dioxide
IUPAC: 1-benzothiophene 1,1-dioxide
English name: Thianaphthene-1,1-dioxide
Molecular formula: C8H6O2S
Molecular weight: 166.2

Names & synonyms

825-44-5Benzo[b]thiophene 1,1-dioxideBenzothiophene 1,1-dioxideBenzo(b)thiophene 1,1-dioxideJHF9X2MG7WNSC-82162DTXSID00231796RefChem:118201DTXCID30154287212-544-81-Benzothiophene 1,1-dioxideTHIANAPHTHENE-1,1-DIOXIDE

Show more names

AKOS 90176THIONAPHTHENE-1,1-DIOXIDEBenzo[b]thiophene sulfoneThianaphthene-1,1-dioxide,99%Tbenzo[b]thiophene 1,1-dioxideBenzobüthiophene 1,1-dioxide, 98%

Thianaphthene 1,1-dioxideBenzo[b]thiophene, 1,1-dioxideMFCD00052178C8H6O2SBenzo(b)thiophene-1,1-dioxideBenzothiophene-S,S-dioxide1H-1lambda~6~-benzo[b]thiophene-1,1-dionebenzo[b]thiole-1,1-dione

Database identifiers

CAS: 825-44-5
PubChem CID: 69997
DTXSID: DTXSID00231796
ChEMBL: CHEMBL349894
ChEBI: CHEBI:194821
UNII: JHF9X2MG7W
EC Number: 212-544-8
Nikkaji: J1.677.036A

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 271

Experimental & physicochemical properties

LogP1.01

Physicochemical properties

Melting point: 138 · 138-142 °C
Boiling point: 264.41 °C · 264.41°C (rough estimate)
Density: 1.3123 · 1.3123 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder
Appearance: White to off-white Solid
BRN: 116442 · 116442
InChI: InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
InChIKey: FRJNKYGTHPUSJR-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C=CS2(=O)=O
CAS DataBase Reference: 825 · 825-44-5(CAS DataBase Reference)
FDA UNII: 9 X2MG7W · JHF9X2MG7W
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety Statements: 24 · 24/25
HS Code: 29309099 · 29309099

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

hs_code: 29309099
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313