(4-methoxyphenyl)methanethiol

• ChemBase ID: 145531
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: COc1ccc(cc1)CS
• Canonical SMILES: SCc1ccc(cc1)OC
• InChI: InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
• InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methanethiol
• IUPAC Traditional name: (4-methoxyphenyl)methanethiol
• Synonyms: 4-Methoxybenzyl mercaptan; 4-Methoxy-α-toluenethiol; 4-Methoxy-benzenemethanethiol; p-Methoxy-α-toluenethiol; (4-Methoxyphenyl)methanethiol; (4-Methoxyphenyl)methylthiol; p-Methoxybenzyl Mercaptan; p-Methoxybenzylthiol; p-Methoxybenzylmercaptan; 4-Methoxy-alpha-toluenethiol; 4-Methoxybenzyl mercaptan; 对甲氧基苄硫醇; 4-甲氧基苄硫醇; 4-甲氧基苄基硫醇

Database IDs

• CAS Number: 6258-60-2
• EC Number: 228-393-6
• MDL Number: MFCD00004871
• Beilstein Number: 471686
• PubChem SID: 24847135; 162239736
• PubChem CID: 80407

CALCULATED PROPERTIES

• Acid pKa: 9.931152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2995791
• LogD (pH = 7.4): 2.2984097
• Log P: 2.2995942
• Molar Refractivity: 45.3657 cm^3
• Polarizability: 17.74759 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Oil
• Boiling Point: 90-95 °C/0.5 mmHg(lit.); 90-95°C/0.5mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.107 g/mL at 25 °C(lit.); 1.112
• Refractive Index: 1.5750; n20/D 1.573(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P260-P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 98%
• Grade: technical grade
• Linear Formula: CH3OC6H4CH2SH

DETAILS

Sigma Aldrich - 113158

Packaging
5, 25 g in glass bottle