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Molecule
2-[(8-Chloro-1-Naphthalenyl)Thio]Acetic Acid
CAS: 129-94-2 · C12H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129-94-2
- Molecular Formula
- C12H9ClO2S
- Molecular Mass
- 252.72 g/mol
Identifiers
CAS Registry Number
129-94-2
SMILES
O=C(O)CSc1cccc2cccc(Cl)c12
InChI Key
WPNAGQJVWAFQJV-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)
Names and Synonyms
- 2-[(8-Chloro-1-Naphthalenyl)Thio]Acetic Acid Synonym
- 2-[(8-Chloro-1-naphthalenyl)thio]acetic acid Synonym
- (8-Chloro-1-naphthylthio)acetic acid Synonym
- 2-(8-Chloronaphthalen-1-yl)sulfanylacetic acid Synonym
- 2-[(8-Chloro-1-naphthyl)thio]acetic acid Synonym
- 2-[(8-Chloronaphthalen-1-yl)sulfanyl]acetic acid Synonym
- Acetic acid, 2-[(8-chloro-1-naphthalenyl)thio]- Synonym
- Acetic acid, [(8-chloro-1-naphthyl)thio]- Synonym
- Acetic acid, [(8-chloro-1-naphthalenyl)thio]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.72 g/mol | CAS Common Chemistry |
| 252.722 g/mol | RDKit | |
| 254.605 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=CC=CC=2C=CC=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WPNAGQJVWAFQJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | 2-[(8-Chloro-1-naphthalenyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.669900000000001 | RDKit |
| 3.6699 | RDKit | |
| Molar Refractivity | 67.31780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 252.001178208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 252.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClO2S.
