Basic information
- CAS
498-62-4- Standard SMILES
O=Cc1ccsc1- InChIKey
RBIGKSZIQCTIJF-UHFFFAOYSA-N- Molecular formula
- C5H4OS
- Average molar mass
- 112.15 g/mol
- Monoisotopic mass
- 111.99828575
Overview
3-formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.
Names & identifiers
- Preferred name
- 3-Thiophenecarboxaldehyde
- IUPAC
- thiophene-3-carbaldehyde
- English name
- 3-Thiophenecarboxaldehyde
- Molecular formula
- C5H4OS
- Molecular weight
- 112.15
Names & synonyms
3-ThiophenecarboxaldehydeThiophene-3-carbaldehyde498-62-43-FormylthiopheneThiophene-3-carboxaldehyde3-ThiophenaldehydeThiophene-3-aldehyde3-Thienophenecarboxyaldehydethiophen-3-carboxaldehyde3-thiophene carboxyaldehydeEINECS 207-865-5CHEBI:87611
Show more names
TH-CHO3-ThenaldehydeThiophene-3-carbaLRARECHEM AM LA 00113-THIOPHENEALDEHYDETIMTEC-BB SBB004320
3-Carboxaldehyde-thiopheneNSC 172858DTXSID2060098RefChem:95477DTXCID1040742207-865-5InChI=1/C5H4OS/c6-3-5-1-2-7-4-5/h1-4RBIGKSZIQCTIJF-UHFFFAOYSA-N
Database identifiers
- CAS
498-62-4- PubChem CID
- 68135
- DTXSID
DTXSID2060098- ChEMBL
CHEMBL72211- ChEBI
CHEBI:87611- EC Number
- 207-865-5
- Nikkaji
- J149.677H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72.5
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- -30 °C · -30 °C
- Boiling point
- 194 · 194-196 °C (lit.) 86-87 °C/20 mmHg (lit.)
- Density
- 1.28 g/mL · 1.28 g/mL at 25 °C (lit.)
- vapor pressure
- 0.31 mm · 0.31 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.583(lit.)
- Flash point
- 165 °F · 165 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Hexanes
- form
- Liquid
- Specific Gravity
- 1.228 · 1.228
- color
- Clear yellow to light brown
- Water Solubility
- Not miscible in water.
- Sensitive
- Air Sensitive
- BRN
- 105889 · 105889
- InChI
- 1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
- InChIKey
- RBIGKSZIQCTIJF-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccsc1
- LogP
- 1.01 · 1.010
- CAS DataBase Reference
- 498 · 498-62-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Thiophenecarboxaldehyde(498-62-4)
- EPA Substance Registry System
- 3 · 3-Thiophenecarboxaldehyde (498-62-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H227-H315-H319-H302
- Precautionary statements
- 210 e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 · P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-43-36/37/38
- Safety Statements
- 37 · 37-24-36-26-36/37/39-20/21
- WGK Germany
- 3 · 3
- Autoignition Temperature
- 392 °F · >392 °F
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- AIR SENSITIVE
- HS Code
- 29339900 · 29339900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (89.4%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Thiophenecarboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (89.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 22-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 37-24-36-26-36/37/39-20/21
- hazard_class
- AIR SENSITIVE
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H335-H227-H315-H319-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Autoignition Temperature
- >392 °F
- Precautionary statements
- P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Thiophenecarboxaldehyde: ACTIVE
Applications
Uses3-Thiophenecarboxaldehyde is used in biological studies to determine the volatile compounds formed from the interaction between organoselenium and sulfur compounds.
Upstream & downstream products
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: An aldehyde that is thiophene substituted by a formyl group at position 3.
Related reactions
200 records
Compound notes
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