Benzoic acid, 2-hydroxy-, 3-chlorophenyl ester
- CAS No.: 126165-45-5
- Molecular Weight：248.66176
- Modify Date.: 2022-11-01 16:20
1. Names and Identifiers
- 1.1 Name
- Benzoic acid, 2-hydroxy-, 3-chlorophenyl ester
- 1.2 Synonyms
3-chlorophenyl 2-hydroxybenzoate
- 1.3 CAS No.
- 126165-45-5
- 1.4 CID
- 14568209
- 1.5 Molecular Formula
- C13H9ClO3 (isomer)
- 1.6 Inchi
- InChI=1S/C13H9ClO3/c14-9-4-3-5-10(8-9)17-13(16)11-6-1-2-7-12(11)15/h1-8,15H
- 1.7 InChIkey
- DSRAKPISHLDESU-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C(=C1)C(=O)OC2=CC(=CC=C2)Cl)O
- 1.9 Isomers Smiles
- C1=CC=C(C(=C1)C(=O)OC2=CC(=CC=C2)Cl)O
2. Properties
- 2.1 PSA
- 46.53000
- 2.1 logP
- 3.26480
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: 248.66176g/mol
- Molecular Formula: C13H9ClO3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 248.0240218
- Monoisotopic Mass: 248.0240218
- Complexity: 269
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 46.5
- Heavy Atom Count: 17
- 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: AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADAaAmCAwDoAABgCIAiDSCAACCAAkJQAIiAEGCsgMJzaHNxqCe2Cl4BEIuYeIyCCOAAAAAQAIAAAAAAACABAAAAAAAAAAAA==
5. 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
-
- Products:Pharmaceutical Discovery
- Tel:86-21-61900721
6. Realated Product Infomation
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![4-[(2-Chlorophenyl)(Hydroxy)Phenylmethyl]Benzoic Acid](https://structimg.guidechem.com/2/2/223381.png)
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