1,2-Cyclopentanediol, monobenzoate, (1R,2S)-
- Iupac Name：benzoic acid;(1R,2S)-cyclopentane-1,2-diol
- CAS No.: 610304-85-3
- Molecular Weight：224.25
- Modify Date.: 2022-10-27 21:44
1. Names and Identifiers
- 1.1 Name
- 1,2-Cyclopentanediol, monobenzoate, (1R,2S)-
- 1.2 Synonyms
Benzoic acid--(1R,2S)-cyclopentane-1,2-diol (1/1) CTK2E8128 DTXSID90821226
- 1.3 CAS No.
- 610304-85-3
- 1.4 CID
- 71399902
- 1.5 Molecular Formula
- C12H16O4 (isomer)
- 1.6 Inchi
- InChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-5(4)7/h1-5H,(H,8,9);4-7H,1-3H2/t;4-,5+
- 1.7 InChIkey
- UMYSMQQZKPLCGH-OVVSMXPMSA-N
- 1.8 Canonical Smiles
- C1CC(C(C1)O)O.C1=CC=C(C=C1)C(=O)O
- 1.9 Isomers Smiles
- C1C[C@H]([C@H](C1)O)O.C1=CC=C(C=C1)C(=O)O
2. Properties
- 2.1 PSA
- 77.76000
- 2.1 logP
- 1.27690
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: 224.25g/mol
- Molecular Formula: C12H16O4
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 224.10485899
- Monoisotopic Mass: 224.10485899
- Complexity: 159
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 77.8
- Heavy Atom Count: 16
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceBwOAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgJNjKAFRCAcQAkwAEJmYeI6CCOAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
6. Realated Product Infomation
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