Benzyl mercaptan
TL;DR: Benzyl mercaptan (CAS 100-53-8) is a chemical compound with molecular formula C7H8S and molecular weight 124.03467 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
phenylmethanethiol
Also Known As: BENZYL MERCAPTAN, Phenylmethanethiol, Benzenemethanethiol, Benzylthiol, Thiobenzyl alcohol
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H8S |
| Molecular Weight | 124.03467 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 124.03467 Da |
| Heavy Atoms | 8 |
| Complexity | 55.0 |
| Melting Point | -30 °C |
| Boiling Point | 194-195 °C |
| Density | 1.058 at 20 °C |
| Flash Point | 158 °F (70 °C)(Closed cup) |
| Vapor Pressure | 0.47 [mmHg] |
| Refractive Index | Index of refraction = 1.5751 at 20 °C/D |
| Solubility | Slightly soluble in carbon tetrachloride; soluble in carbon disulfide; very soluble in ethanol and ether |
| SMILES | C1=CC=C(C=C1)CS |
| InChIKey | UENWRTRMUIOCKN-UHFFFAOYSA-N |
Product Description
Applications: Benzyl mercaptan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Benzyl mercaptan is a heterocyclic building block identified by CAS number 100-53-8 and the molecular formula C7H8S and a molecular weight of 124.03 g/mol. Physically, the compound has a density of 1.058 at 20 °C g/cm³, a solubility: Slightly soluble in carbon tetrachloride; soluble in carbon disulfide; very soluble in ethanol and ether. Synonyms include BENZYL MERCAPTAN and Phenylmethanethiol.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Benzyl mercaptan
Property Insights of Benzyl mercaptan
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl mercaptan. With a topological polar surface area (TPSA) of 1.0 Ų, Benzyl mercaptan exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl mercaptan has 1 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzyl mercaptan?
The CAS number of Benzyl mercaptan is 100-53-8.
What is the molecular formula of Benzyl mercaptan?
The molecular formula of Benzyl mercaptan is C7H8S.
What is the molecular weight of Benzyl mercaptan?
The molecular weight of Benzyl mercaptan is 124.03467 g/mol.
What are the applications of Benzyl mercaptan?
Benzyl mercaptan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Benzyl mercaptan?
You can request a quote for Benzyl mercaptan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl mercaptan?
Yes, CoreyChem provides custom synthesis services for Benzyl mercaptan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.