6-Methoxy-1-benzothiophene

HCID 13634237

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Basic information

CAS: 90560-10-4
Standard SMILES: COc1ccc2ccsc2c1
InChIKey: WGDVDMKNSDCNGB-UHFFFAOYSA-N
Molecular formula: C9H8OS
Average molar mass: 164.23 g/mol
Monoisotopic mass: 164.02958588

Names & identifiers

Preferred name: 6-Methoxy-1-benzothiophene
IUPAC: 6-methoxy-1-benzothiophene
English name: 6-Methoxybenzo(b)thiophene
Molecular formula: C9H8OS
Molecular weight: 164.22

Names & synonyms

90560-10-46-methoxy-1-benzothiopheneDTXSID70545514RefChem:308691DTXCID104962986-Methoxybenzo[b]thiopheneBenzo[b]thiophene, 6-methoxy-6-Methoxybenzothiophene6-methoxy-benzo[b]thiopheneMFCD131812156-Methoxybenzo(b)thiophene6-Methoxy -benzo[b]thiophene

Show more names

6-methoxybenzenebenzothiophene1-benzothiophen-6-yl methyl ether6-Methoxybenzo(b)thiophene ISO 9001：2015 REACH

6-(methyloxy)-1-benzothiopheneAKOS016009085SY1223836-methoxy-benzo[b6-methoxybenzo[b]-thiopheneA852650SCHEMBL155194SCHEMBL533031

Database identifiers

CAS: 90560-10-4
PubChem CID: 13634237
DTXSID: DTXSID70545514
Nikkaji: J651.644K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 38 · 38-39 °C
Boiling point: 153 · 153-156 °C(Press: 16 Torr)
Density: 1.198 · 1.198±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Appearance: 39 °C · White to light yellow 39°C Liquid
InChI: InChI=1S/C9H8OS/c1-10-8-3-2-7-4-5-11-9(7)6-8/h2-6H,1H3
InChIKey: WGDVDMKNSDCNGB-UHFFFAOYSA-N
SMILES: C12=CC(OC)=CC=C1C=CS2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315
Precautionary statements: 264 · P264-P280-P302+P352-P332+P313-P362+P364
HS Code: 2932990090 · 2932990090

Safety & regulation

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315
Precautionary statements: P264-P280-P302+P352-P332+P313-P362+P364

Chemistry & industry

Applications · 1 item

Description6-Methoxybenzo(b)thiophene is a derivative of benzo[b]thiophene. The benzo[b]thiophene scaffold holds a pivotal place as a pharmacophore for the development of anticancer agents. In addition, this scaffold has many pharmacological activities[1].