Basic information
- CAS
5834-16-2- Standard SMILES
Cc1ccsc1C=O- InChIKey
BSQKBHXYEKVKMN-UHFFFAOYSA-N- Molecular formula
- C6H6OS
- Average molar mass
- 126.18 g/mol
- Monoisotopic mass
- 126.01393598
Names & identifiers
- Preferred name
- 3-Methyl-2-thiophenecarboxaldehyde
- IUPAC
- 3-methylthiophene-2-carbaldehyde
- English name
- 3-Methyl-2-thiophenecarboxaldehyde
- Molecular formula
- C6H6OS
- Molecular weight
- 126.18
Names & synonyms
3-Methyl-2-thiophenecarboxaldehyde3-Methylthiophene-2-carbaldehyde3-Methylthiophene-2-carboxaldehyde2-formyl-3-methylthiophene3-Methylthiophene-2-aldehyde3-Methyl-2-formylthiophene2-Thiophenecarboxaldehyde, 3-methyl-3-Methyl-2-thiophenecarbaldehydeZHC9WE8PS0EINECS 227-418-8UNII-ZHC9WE8PS0thiophene, 3-Methyl, 2-formyl
Show more names
AKOS BBS-00003151LABOTEST-BB LT009291693-METHYL-2-THIENALDEHYDE3-methyl-2-thiophene methanol
3-methyl-2-thiophencarboxaldehyde3-Methylthiophen-2-carboxaldehydeDTXSID802070703-Methyl-2-carboxaldehyde-thiopheneMORANTEL HYDROGEN TARTRATE IMPURITY E [EP IMPURITY]MORANTEL HYDROGEN TARTRATE IMPURITY E (EP IMPURITY)RefChem:94746DTXCID80129561
Database identifiers
- CAS
5834-16-2- PubChem CID
- 79911
- DTXSID
DTXSID80207070- UNII
- ZHC9WE8PS0
- EC Number
- 227-418-8
- Nikkaji
- J37.033I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 92
Physicochemical properties
- Melting point
- 260 · 260-262 °C
- Boiling point
- 78 · 78-80 °C (15 mmHg)
- Density
- 1.17 g/mL · 1.17 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.587(lit.)
- Flash point
- 180 °F · 180 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- Specific Gravity
- 1.17 · 1.170
- color
- Clear yellow to brown
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- BRN
- 107874 · 107874
- InChI
- 1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
- InChIKey
- BSQKBHXYEKVKMN-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1sccc1C
- LogP
- 1.458 · 1.458 (est)
- CAS DataBase Reference
- 5834 · 5834-16-2(CAS DataBase Reference)
- FDA UNII
- 9 WE8PS0 · ZHC9WE8PS0
- NIST Chemistry Reference
- 3 · 3-Methyl-2-thiophenecarboxaldehyde(5834-16-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H315-H319-H335
- Precautionary statements
- 210 e-P261-P280a-P305+P351+P338-P405-P501a-P210-P280-P403+P235-P501 · P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P280-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-24/25-36/37/39-26-36-7/9-37
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- IRRITANT, AIR SENSITIVE
- HS Code
- 29349990 · 29349990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-36/37/39-26-36-7/9-37
- hazard_class
- IRRITANT, AIR SENSITIVE
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315-H319-H335
- Precautionary statements
- P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P280-P403+P235-P501
Chemistry & industry
Applications
Uses3-Methyl-2-thiophenecarboxaldehyde is used in the synthesis of 2,3-dimethyl-5-(2,6,10-trimethylundecyl)thiophene. It is also used to investigate versatile bioconversion capacity of baker′s yeast for the generation of thiols from cysteine-aldehyde conjugates.
Uses3-Methyl-2-thiophenecarboxaldehyde was used in the synthesis of 2,3-dimethyl-5-(2,6,10-trimethylundecyl)thiophene. It was used to investigate versatile bioconversion capacity of baker′s yeast for the generation of thiols from cysteine-aldehyde conjugates.
Upstream & downstream products
Downstream products
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Related reactions
67 records
Compound notes
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