3-Chloro-5-chlorosulfonyl-benzoic acid
- Iupac Name：3-chloro-5-chlorosulfonylbenzoic acid
- CAS No.: 53553-11-0
- Molecular Weight：255.065
- Modify Date.: 2022-11-24 02:23
1. Names and Identifiers
- 1.1 Name
- 3-Chloro-5-chlorosulfonyl-benzoic acid
- 1.2 Synonyms
Benzoic acid, 3-chloro-5-(chlorosulfonyl)-
- 1.3 CAS No.
- 53553-11-0
- 1.4 CID
- 3861275
- 1.5 Molecular Formula
- C7H4Cl2O4S (isomer)
- 1.6 Inchi
- InChI=1S/C7H4Cl2O4S/c8-5-1-4(7(10)11)2-6(3-5)14(9,12)13/h1-3H,(H,10,11)
- 1.7 InChIkey
- YPDVPJMKLXYCOA-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O
- 1.9 Isomers Smiles
- C1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O
2. Properties
- 2.1 Density
- 1.694
- 2.1 Boiling point
- 431.6 °C at 760 mmHg
- 2.1 Flash Point
- 214.8 °C
- 2.1 Precise Quality
- 253.92100
- 2.1 PSA
- 79.82000
- 2.1 logP
- 3.04650
- 2.1 Solubility
- Very 微溶 (0.31 g/L) (25 oC),
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. Computational chemical data
- Molecular Weight: 255.065g/mol
- Molecular Formula: C7H4Cl2O4S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.1
- Exact Mass: 253.9207352
- Monoisotopic Mass: 253.9207352
- Complexity: 321
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 79.8
- Heavy Atom Count: 14
- 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: AAADcYBgOABGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgYACAAADAKA2CAwCYAAAgKIAiDSCHBCAAAkBQAAiBkACsgIJjKBFxCAcQAkwAEImYeIyCCOAAAAoBAAAAAAAAFAIAAAAAAAAAAAAA==
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