Benzothiophene, 4,5,6,7-tetrahydro-
Basic information
- CAS
13129-17-4- Standard SMILES
c1cc2c(s1)CCCC2- InChIKey
CBKDCOKSXCTDAA-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032149
Names & identifiers
- Preferred name
- Benzothiophene, 4,5,6,7-tetrahydro-
- IUPAC
- 4,5,6,7-tetrahydro-1-benzothiophene
- English name
- 4,5,6,7-Tetrahydro-1-benzothiophene
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
6435-76-3BRN 1237239BENZOTHIOPHENE, 4,5,6,7-TETRAHYDRO-4,5,6,7-Tetrahydro-2-benzothiopheneDTXSID002145695-17-01-00498 (Beilstein Handbook Reference)RefChem:328240DTXCID8013706013129-17-44,5,6,7-Tetrahydrobenzo[b]thiophene4,5,6,7-tetrahydro-1-benzothiophene4,5,6,7-tetrahydrobenzothiophene
Show more names
Benzo[b]thiophene, 4,5,6,7-tetrahydro-MFCD19442759SCHEMBL75265SCHEMBL104303SCHEMBL176711SCHEMBL582519SCHEMBL738132SCHEMBL740987
Database identifiers
- CAS
13129-17-4、6435-76-3- PubChem CID
- 22946
- DTXSID
DTXSID00214569- EC Number
- 182-287-3
- Nikkaji
- J568.498F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Boiling point
- 55 ℃/1mm · 55℃/1mm
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- refractive index
- 1.558 · 1.5580
- Sensitive
- Air Sensitive
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesIt is an active pharmaceutical intermediate. Condensation of amino carboxyalkyl derivative of 4,5,6,7-tetrahydrobenzo[b]thiophene with salicylaldehyde yielded a potentially tridentate Schiff base (HSAT), which formed a series of copper(II) complexes. Reaction of ethyl 2-diazo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate 1 with 3-iminobutyronitrile 2 gave the hydrazone derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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