4-methylbenzene-1-thiol

• ChemBase ID: 88933
• Molecular Formular: C7H8S
• Molecular Mass: 124.20342
• Monoisotopic Mass: 124.03467126
• SMILES: Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S
• InChI: InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
• InChIKey: WLHCBQAPPJAULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-thiol
• IUPAC Traditional name: 4-methylbenzenethiol
• Synonyms: 4-Mercaptotoluene; 4-Methylthiophenol; 4-Methylthiophenol; p-Thiocresol; p-Toluenethiol; p-Tolyl mercaptan; 4-Methylbenzenethiol; p-Toluenethiol; p-Thiocresol; p-THIOCRESOL; 4-巯基甲苯; 4-甲基苯硫醇; 4-甲苯硫酚; 对甲基苯硫酚; 对硫代甲酚; 4-甲基苯硫酚; 对甲苯硫酚; 对甲基苯硫酚

Database IDs

• CAS Number: 106-45-6
• EC Number: 203-399-1
• MDL Number: MFCD00004851
• Beilstein Number: 605761
• Merck Index: 149325
• PubChem SID: 24900087; 162075826
• PubChem CID: 7811

CALCULATED PROPERTIES

• Acid pKa: 6.7757835
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5583107
• LogD (pH = 7.4): 1.9267055
• Log P: 2.5798743
• Molar Refractivity: 39.109 cm^3
• Polarizability: 15.170064 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C; 40-44°C; 41-43 °C; 41-43 °C(lit.); 43-44 °C (109-111 °F); 42-44 °C (107-111 °F); 43-44°C
• Boiling Point: 195 °C (383 °F) at 760 mmHg; 195 °C(lit.); 195°C; 195°C
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.041-1.054 (water = 1)
• Vapor Pressure: 0.64 mm Hg at 25 °C (estimated); 10 mmHg ( 71 °C)
• Vapor Density: 4.28 (air = 1); 6.2 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Air Sensitive; Toxic/Harmful/Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold
• RTECS: XT8925000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; R:20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60; S:26-28-46-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥98.0% (RT); 98%
• Grade: purum
• Linear Formula: CH3C6H4SH

DETAILS

MP Biomedicals - 02156866

Purity: >98%

MP Biomedicals - 05207223

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T28525

Packaging
5, 100, 500 g in glass bottle