Description

4-Thiocresol (CAS 106-45-6), also known as 4-methylbenzenethiol or p-toluenethiol, is a high-purity organic sulfur compound with the molecular formula C₇H₈S. This versatile thiol derivative features a methyl-substituted aromatic ring, making it a valuable intermediate in organic synthesis, coordination chemistry, and materials science. Our 4-Thiocresol is rigorously tested to ensure exceptional quality, with purity levels suitable for advanced research applications. The compound is supplied as a clear to slightly yellow liquid with a characteristic sulfurous odor, and it should be stored under inert conditions to prevent oxidation. Ideal for use in ligand synthesis, surface modification, and as a building block for pharmaceuticals and agrochemicals, this product meets the exacting standards of industrial and academic researchers.

Properties

• CAS Number: 106-45-6
• Complexity: 62.8
• IUPAC Name: 4-methylbenzenethiol
• InChI: InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
• InChI Key: WLHCBQAPPJAULW-UHFFFAOYSA-N
• Exact Mass: 124.03467143
• Molecular Formula: C7H8S
• Molecular Weight: 124.21
• SMILES: CC1=CC=C(C=C1)S
• Topological: 1
• Monoisotopic Mass: 124.03467143
• Physical Description: White solid with an extremely offensive odor; Crystalline solid with a stench;
• Color/Form: Leaflets
• Boiling Point: 195 °C @ 760 mm Hg
• Melting Point: 43-44 °C
• Flash Point: 68 °C
• Solubility: Insol in water; sol in alcohol, ether
• Vapor Pressure: 0.8 [mmHg]
• Odor Threshold: Odor detection in air= 1.0X10-4 mg/l chemically pure
• Dissociation Constants: pKa= 6.82 @ 25 °C
• Synonyms: 4-Methylbenzenethiol, p-Thiocresol, 106-45-6, p-Toluenethiol, 4-Methylthiophenol, 4-THIOCRESOL, Benzenethiol, 4-methyl-, p-Methylthiophenol, p-Tolyl mercaptan, p-Tolylthiol, 4-Toluenethiol, p-Thiolcresol, p-Mercaptotoluene, p-Methylbenzenethiol, p-Tolylthiophenol, Toluene-4-thiol, p-Methylphenyl mercaptan, 4-Methylphenyl mercaptan, 4-Mercaptotoluene, 1-Mercapto-4-methylbenzene, USAF EK-510, p-Methylphenylmercaptan, 4-Methylphenylmercaptan, Toluene, 4-mercapto-, p-Methylbenzenthiol, NSC 2227, HSDB 2024, 6L2WW9XYZO, EINECS 203-399-1, 4-methylphenylthiol, BRN 0605761, DTXSID5048188, AI3-09056, 4-methyl-1-thiophenol, NSC-2227, P-METHYLPHENYLTHIOL, P-THIOCRESOL [MI], NSC-229565, 4-THIOCRESOL [HSDB], DTXCID0028163, 4-06-00-02153 (Beilstein Handbook Reference), pThiocresol, pThiolcresol, pToluenethiol, pTolylthiol, pMercaptotoluene, pTolylthiophenol, 4Toluenethiol, pMethylthiophenol, pTolyl mercaptan, 4methylthiophenol, pMethylbenzenethiol, 4methylbenzenethiol, Toluene, 4mercapto, pMethylphenylmercaptan, 4Methylphenylmercaptan, Benzenethiol, 4methyl, pMethylphenyl mercaptan, 1Mercapto4methylbenzene, 4Methylphenyl mercaptan, inchi=1/c7h8s/c1-6-2-4-7(8)5-3-6/h2-5,8h,1h, 4-Methyl-benzenethiol, 4-methylbenzene-1-thiol, Thio-p-cresol, UNII-6L2WW9XYZO, paratoluenethiol, rho-Thiocresol, para-toluenethiol, 4-mercapto-toluene, 4-methyl-thiophenol, 4-methylthio-phenol, (4-methyl)thiophenol, 4-methyl benzenethiol, 4-methylbenzene thiol, 4-METHYL THIOPHENOL, WLN: SHR D1, 4-Methylbenzenethiol, 98%, SCHEMBL72612, SCHEMBL77124, CHEMBL119359, SCHEMBL1226940, SCHEMBL27484560, SCHEMBL27919350, NSC2227, STR00880, Tox21_303614, MFCD00004851, NSC229565, AKOS000120273, FM42992, FT32348, PS-5132, NCGC00257443-01, BP-12556, CAS-106-45-6, PD168616, NS00023411, T0290, EN300-18298, Q18466653, F0001-0122, 4-Methyl thiophenol;4-Methylthio phenol;4-methylbenzenethiol

Application

4-Thiocresol serves as a key precursor in the synthesis of metal-organic frameworks (MOFs) and coordination polymers due to its thiol group’s strong binding affinity for transition metals. In materials science, it is employed for surface functionalization of nanoparticles and as a stabilizing agent for quantum dots. The compound also finds use in pharmaceutical research as an intermediate for drug candidates targeting sulfur-containing bioactive molecules.

Safety and Hazards

GHS Hazard Statements

• H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (62.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (56.2%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (62.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (18.8%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (56.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (25%)
• Acute Tox. 4 (62.5%)
• Acute Tox. 3 (25%)
• Acute Tox. 4 (62.5%)
• Skin Irrit. 2 (56.2%)
• Eye Irrit. 2 (62.5%)
• Acute Tox. 2 (18.8%)
• Acute Tox. 3 (12.5%)
• Acute Tox. 4 (56.2%)
• STOT SE 3 (50%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.