5-Tert-butylthiophene-2-carboxylic acid
Basic information
- CAS
29212-25-7- Standard SMILES
CC(C)(C)c1ccc(C(=O)O)s1- InChIKey
BJDXNKJQTLSJPM-UHFFFAOYSA-N- Molecular formula
- C9H12O2S
- Average molar mass
- 184.26 g/mol
- Monoisotopic mass
- 184.05580079
Names & identifiers
- Preferred name
- 5-Tert-butylthiophene-2-carboxylic acid
- IUPAC
- 5-tert-butylthiophene-2-carboxylic acid
- English name
- 5-tert-Butyl-thiophene-2-carbonyl chloride
- Molecular formula
- C9H12O2S
- Molecular weight
- 184.26
Names & synonyms
29212-25-75-tert-butylthiophene-2-carboxylic acidDTXSID303325035-(1,1-dimethylethyl)-2-thiophenecarboxylic acidRefChem:537901DTXCID80283596674-945-85-(tert-butyl)thiophene-2-carboxylic acid5-tert-Butyl-thiophene-2-carboxylic acid478022-18-32-Thiophenecarboxylic acid, 5-(1,1-dimethylethyl)-MFCD01566583
Show more names
5-tert-butyl-2-thiophenecarbonyl chloride
CHEMBL4285304ZINC10403925-(tert-Butyl)-2-carboxythiophene5-tert-Butyl-2-thiophenecarboxylic acid5-TERT-BUTYL-THIOPHENE-2-CARBOXYLICACIDSCHEMBL3356245tertbutylthiophene2carboxylicacid2CARBOXY5TERTBUTYLTHIOPHENE
Database identifiers
- CAS
29212-25-7、478022-18-3- PubChem CID
- 458349
- DTXSID
DTXSID30332503- ChEMBL
CHEMBL4285304- EC Number
- 674-945-8、674-948-4
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 124 · 124-125 °C
- Boiling point
- 293.2 · 293.2±28.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.74 · 3.74±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
- 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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Corr. 1B (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
Related reactions
9 records
Compound notes
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