Basic information
- Standard SMILES
O=Cc1cccs1- InChIKey
CNUDBTRUORMMPA-UHFFFAOYSA-N- Molecular formula
- C5H4OS
- Average molar mass
- 112.15 g/mol
- Monoisotopic mass
- 111.99828575
Overview
Formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is an aldehyde and a member of thiophenes.
Names & identifiers
- Preferred name
- 2-Thiophenecarboxaldehyde
- IUPAC
- thiophene-2-carbaldehyde
- English name
- 2-Thiophenecarboxaldehyde
- Molecular formula
- C5H4OS
- Molecular weight
- 112.15
Names & synonyms
Thiophene-2-carbaldehyde2-Thiophenecarboxaldehyde98-03-32-ThiophenealdehydeThiophene-2-carboxaldehyde2-Thienylaldehyde2-Thienylcarboxaldehyde2-Thienaldehyde2-Thiophene carboxaldehydealpha-Formylthiophenealpha-ThiophenecarboxaldehydeIW05BB9XBM
Show more names
formylthiopheneS05082-Thienal2-Theldehyde
DTXSID7052656RefChem:483769DTXCID4031229202-629-82-ThenaldehydeThiophene-2-aldehyde2-FORMYLTHIOPHENE2-Thiophenecarbaldehyde
Database identifiers
- CAS
98-03-3- PubChem CID
- 7364
- DTXSID
DTXSID7052656- ChEMBL
CHEMBL328441- ChEBI
CHEBI:87301- UNII
- IW05BB9XBM
- EC Number
- 202-629-8
- Nikkaji
- J37.032K
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
Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesCoriolis coupling
LogP
1.02
1.02
Boiling Point75.00 to 77.00 °C. @ 11.00 mm Hg
Vapor Pressure0.55 [mmHg]
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 10 °C · <10°C
- Boiling point
- 198 °C · 198 °C (lit.) 75-77 °C/11 mmHg (lit.)
- Density
- 1.2 g/mL · 1.2 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.591(lit.)
- Flash point
- 172 °F · 172 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
- form
- liquid (clear)
- color
- clear yellow
- Specific Gravity
- 1.2 · 1.2
- Odor
- sulfurous
- Odor Type
- sulfurous
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- BRN
- 105819 · 105819
- InChI
- 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
- InChIKey
- CNUDBTRUORMMPA-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cccs1
- LogP
- 1.02 · 1.020
- CAS DataBase Reference
- 98 · 98-03-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 BB9XBM · IW05BB9XBM
- NIST Chemistry Reference
- 2 · 2-Thiophenecarboxaldehyde(98-03-3)
- EPA Substance Registry System
- 2 · 2-Thiophenecarboxaldehyde (98-03-3)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-43
- Safety Statements
- 36 · 36/37/39-37-24-36-26
- RIDADR
- 2810 · UN 2810
- WGK Germany
- 3 · 3
- RTECS
- 8135000 · XM8135000
- F
- 9 · 9
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Thiophenecarboxaldehyde
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 25-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18661
2-Formylthiophene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate eye and mild skin irritant; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Thiophene.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 9
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XM8135000
- ridadr
- UN 2810
- hs_code
- 29349990
- risk_code
- 22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-37-24-36-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information2-Thiophenecarboxaldehyde: ACTIVE
Applications
Description2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is a sulfurous tasting compound. 2-Thiophenecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods. 2-Thiophenecarboxaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.
UsesThiophene derivatives, introducing thenyl group into organic compounds.
Uses2-Thiophenecarboxaldehyde is used in the synthesis of β-aryl-β-amino acids, urea derivatives. Arylation reagent. Also used to synthesize unsaturated ketones as antiviral and cytotoxic agents.
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2-Thiophenecarboxaldehyde is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
Related reactions
320 records
Linked notes
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