1-Benzothiophene-2-carbaldehyde
Basic information
- CAS
3541-37-5- Standard SMILES
O=Cc1cc2ccccc2s1- InChIKey
NXSVNPSWARVMAY-UHFFFAOYSA-N- Molecular formula
- C9H6OS
- Average molar mass
- 162.21 g/mol
- Monoisotopic mass
- 162.01393598
Names & identifiers
- Preferred name
- 1-Benzothiophene-2-carbaldehyde
- IUPAC
- 1-benzothiophene-2-carbaldehyde
- English name
- Benzo[b]thiophene-2-carboxaldehyde
- Molecular formula
- C9H6OS
- Molecular weight
- 162.21
Names & synonyms
1-benzothiophene-2-carbaldehydeRefChem:429639627-681-2Benzo[b]thiophene-2-carboxaldehyde3541-37-5benzo[b]thiophene-2-carbaldehydeMFCD01075041Thianaphthene-2-carboxaldehyde2-Formylbenzo[b]thiophene2-benzothiophenecarbaldehydebenzo[b]thiophene-2-aldehyde2-benzothiophenecarboxaldehyde
Show more names
BENZOTHIOPHENE-2-CARBALDEHYDE2-FOAKOS BC-0216BUTTPARK 98\04-19RARECHEM AM LA 0005Benzo[b]thiophene-2-carboxaL
Benzothiophen-2-carboxaldehydebenzo[b]thiophen-2-carbaldehydeCHEMBL33582022-Benzo[b]thiophenecarboxaldehyde2-formyl-benzo[b]thiopheneSCHEMBL56334SCHEMBL56884SCHEMBL29629031
Database identifiers
- CAS
3541-37-5- PubChem CID
- 736500
- DTXSID
DTXSID00353043- ChEMBL
CHEMBL3358202- EC Number
- 627-681-2
- Nikkaji
- J385.773E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 32 · 32-36 °C
- Boiling point
- 90 °C · 90°C 0,1mm
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- Flash point
- 135 · 135-136°C/8mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to lump
- color
- White to Orange to Green
- Sensitive
- Air Sensitive
- BRN
- 114170 · 114170
- InChI
- 1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
- InChIKey
- NXSVNPSWARVMAY-UHFFFAOYSA-N
- SMILES
- O=Cc1cc2ccccc2s1
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2A (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-24/25-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesPreparation of the corresponding vinyl benzyl ether using Julia olefination.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
70 records
Compound notes
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