3-BENZOYL-2-THIOPHENECARBOXYLIC ACID
- Iupac Name：3-benzoylthiophene-2-carboxylic acid
- CAS No.: 30006-03-2
- Molecular Weight：232.253
- Modify Date.: 2022-11-29 11:54
1. Names and Identifiers
- 1.1 Name
- 3-BENZOYL-2-THIOPHENECARBOXYLIC ACID
- 1.2 Synonyms
2-Thiophenecarboxylic acid, 3-benzoyl- 3-BENZOYL-2-THIOPHENECARBOXYLIC ACID 3-BENZOYL-THIOPHENE-2-CARBOXYLIC ACID
- 1.3 CAS No.
- 30006-03-2
- 1.4 CID
- 315607
- 1.5 Molecular Formula
- C12H8O3S (isomer)
- 1.6 Inchi
- InChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)
- 1.7 InChIkey
- ZKHLBCVFVQJMBT-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C(=O)C2=C(SC=C2)C(=O)O
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C(=O)C2=C(SC=C2)C(=O)O
2. Properties
- 2.1 Density
- 1.369
- 2.1 Melting point
- 150-153 °C
- 2.1 Boiling point
- 451.6 °C at 760 mmHg
- 2.1 Refractive index
- 1.643
- 2.1 Flash Point
- 226.9 °C
- 2.1 Precise Quality
- 232.01900
- 2.1 PSA
- 82.61000
- 2.1 logP
- 2.67730
- 2.1 Storage
- Ambient temperatures.
- 2.2 Color/Form
- Pale-yellow to Yellow-brown Solid
3. Safety and Handling
- 3.1 Hazard Codes
- Xn
- 3.1 Risk Statements
- 22
- 3.1 Safety Statements
- S26;S37
- 3.1 Hazard Declaration
- H315
- 3.1 Caution Statement
- P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
- 3.1 WGK Germany
- 1
- 3.1 RTECS
- GW1925000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
30006-03-2Total: 3 Synthesis Route
7. Computational chemical data
- Molecular Weight: 232.253g/mol
- Molecular Formula: C12H8O3S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.8
- Exact Mass: 232.01941529
- Monoisotopic Mass: 232.01941529
- Complexity: 284
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 82.6
- Heavy Atom Count: 16
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgQACAAADASE2ACwCYAAAgiMAqDSCAADAIAkCBBIiBkACMgIJjKgFRCAcQAkwAEomYeLyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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