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2-[(8-Chloro-1-Naphthalenyl)Thio]Acetic Acid
CAS: 129-94-2 | C12H9ClO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
129-94-2
Molecular Formula:
C12H9ClO2S
Molecular Mass:
252.72 g/mol
Names and Synonyms:
2-[(8-Chloro-1-Naphthalenyl)Thio]Acetic Acid
2-[(8-Chloro-1-naphthalenyl)thio]acetic acid
(8-Chloro-1-naphthylthio)acetic acid
2-(8-Chloronaphthalen-1-yl)sulfanylacetic acid
2-[(8-Chloro-1-naphthyl)thio]acetic acid
2-[(8-Chloronaphthalen-1-yl)sulfanyl]acetic acid
Acetic acid, 2-[(8-chloro-1-naphthalenyl)thio]-
Acetic acid, [(8-chloro-1-naphthyl)thio]-
Acetic acid, [(8-chloro-1-naphthalenyl)thio]-
Identifiers:
SMILES:
O=C(O)CSc1cccc2cccc(Cl)c12
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)
Key Properties
Melting Point
159-160 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.72 g/mol | CAS Common Chemistry |
| 252.722 g/mol | RDKit | |
| 252.001178208 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 67.31780000000002 | RDKit |
