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Molecule
2-Chlorobenzyl Mercaptan
CAS: 39718-00-8 · C7H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39718-00-8
- Molecular Formula
- C7H7ClS
- Molecular Mass
- 158.65 g/mol
Identifiers
CAS Registry Number
39718-00-8
SMILES
SCc1ccccc1Cl
InChI Key
WWFIIZLHSNBNTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Names and Synonyms
- 2-Chlorobenzyl Mercaptan Synonym
- Benzenemethanethiol, 2-chloro- Synonym
- 2-Chlorobenzenemethanethiol Synonym
- (2-Chlorophenyl)methanethiol Synonym
- o-Chlorobenzyl mercaptan Synonym
- 2-Chlorobenzyl mercaptan Synonym
- 2-Chlorotoluene-α-thiol Synonym
- (o-Chlorophenyl)methanethiol Synonym
- o-Chlorobenzylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.65 g/mol | CAS Common Chemistry |
| 158.65299999999996 g/mol | RDKit | |
| 158.653 g/mol | RDKit | |
| 158.643 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWFIIZLHSNBNTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chlorobenzyl mercaptan | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.769800000000001 | RDKit |
| 2.7698 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 44.142000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 157.995698904 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 158.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClS.
