2-Amino-5-phenyl-thiophene-3-carboxylic acid
Basic information
- CAS
14770-84-4- Standard SMILES
Nc1sc(-c2ccccc2)cc1C(=O)O- InChIKey
QSMQLBVCCAMZHD-UHFFFAOYSA-N- Molecular formula
- C11H9NO2S
- Average molar mass
- 219.26 g/mol
- Monoisotopic mass
- 219.0353997
Names & identifiers
- Preferred name
- 2-Amino-5-phenyl-thiophene-3-carboxylic acid
- IUPAC
- 2-amino-5-phenylthiophene-3-carboxylic acid
- English name
- 2-Amino-5-phenyl-3-thiophenecarboxylic acid
- Molecular formula
- C11H9NO2S
- Molecular weight
- 219.26
Names & synonyms
14770-84-42-Amino-5-phenyl-thiophene-3-carboxylic acidDTXSID20352376RefChem:255756DTXCID403034412-amino-5-phenylthiophene-3-carboxylic acid2-Amino-5-phenyl-3-thiophenecarboxylic acidMFCD03109996MLS000124046Maybridge3_0029393-Thiophenecarboxylic acid, 2-amino-5-phenyl-Oprea1_543003
Show more names
AURORA 20381BUTTPARK 138\40-22
2-amino-3-carboxy-5-phenylthiopheneCCG-41278IDI1_014326FT-0678689Oprea1_065237SCHEMBL1062225CHEMBL1607142QSMQLBVCCAMZHD-UHFFFAOYSA-N
Database identifiers
- CAS
14770-84-4- PubChem CID
- 724916
- DTXSID
DTXSID20352376- ChEMBL
CHEMBL1607142- EC Number
- 108-391-0
- Nikkaji
- J2.715.136A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 190 °C · 190 °C(Solv: ethanol (64-17-5))
- Boiling point
- 450.5 · 450.5±45.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 5.41 · 5.41±0.30(Predicted)
- form
- solid
- Appearance
- Light brown to brown Solid
- InChI
- 1S/C11H9NO2S/c12-10-8(11(13)14)6-9(15-10)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
- InChIKey
- QSMQLBVCCAMZHD-UHFFFAOYSA-N
- SMILES
- Nc1sc(cc1C(O)=O)-c2ccccc2
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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