xanthone-2-carboxylic acid
- Iupac Name：9-oxoxanthene-2-carboxylic acid
- CAS No.: 40274-67-7
- Molecular Weight：240.214
- Modify Date.: 2022-11-07 12:59
1. Names and Identifiers
- 1.1 Name
- xanthone-2-carboxylic acid
- 1.2 Synonyms
9H-Xanthene-2-carboxylic acid, 9-oxo- 9-Oxo-9H-xanthene-2-carboxylic acid 9-OXOXANTHENE-2-CARBOXYLIC ACID Xanthone-2-carboxylic
- 1.3 CAS No.
- 40274-67-7
- 1.4 CID
- 473472
- 1.5 Molecular Formula
- C14H8O4 (isomer)
- 1.6 Inchi
- InChI=1S/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)
- 1.7 InChkey
- JNPRWSKMJDGYAN-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
- 1.9 Isomers Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
2. Properties
- 2.1 Density
- 1.445
- 2.1 Boiling point
- 483.6°C at 760 mmHg
- 2.1 Refractive index
- 1.675
- 2.1 Flash Point
- 192.9°C
- 2.1 Precise Quality
- 240.04200
- 2.1 PSA
- 67.51000
- 2.1 logP
- 2.64440
- 2.1 pKa
- 3.94±0.20(Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
40274-67-7Total: 10 Synthesis Route
6. Computational chemical data
- Molecular Weight: 240.214g/mol
- Molecular Formula: C14H8O4
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 240.04225873
- Monoisotopic Mass: 240.04225873
- Complexity: 365
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 63.6
- Heavy Atom Count: 18
- 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJjaENRqCeWCk4BEIuYeI7uzuIAACAAAIAABAAAQAABAAAAAAAAAAAA==
7. Recommended Suppliers
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- Products:3,5-Dibromoanisole,5-Fluoro-2-nitroanisole,Doxorubicin hydrochloride,Diethyl 4-oxoheptanedioate,1,5-Diphenylpenta-1,4-dien-3-one,3,5-Dimethoxy-4-hydroxycinnamic acid
- Tel:86-571-87396430
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- Products:building blocks, synthetic intermediates, custom synthesis
- Tel:1-631-4854226
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8. Realated Product Infomation
![J167.440D1,5-Dihydroxy-6',6'-dimethylpyrano[2',3':3,2]xanthone](https://structimg.guidechem.com/3/3/117302.png)
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