3-methyl-4-(methylsulfanyl)phenol

• ChemBase ID: 13726
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: CSc1ccc(cc1C)O
• Canonical SMILES: CSc1ccc(cc1C)O
• InChI: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
• InChIKey: VKALYYFVKBXHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(methylsulfanyl)phenol
• IUPAC Traditional name: 3-methyl-4-(methylsulfanyl)phenol; MMTP
• Synonyms: 4-(Methylthio)-m-cresol; 4-(Methylthio)-m-cresol; MTMC; 3-Methyl-4-(methylthio)phenol; 4-(Methylthio)-m-cresol; 3-Methyl-4-(methylthio)phenol; 4-甲硫基-间甲苯酚; 3-甲基-4-甲硫基苯酚; 对甲硫基间甲苯酚; 3-甲基-4-甲硫基苯酚

Database IDs

• CAS Number: 3120-74-9
• EC Number: 221-496-7
• MDL Number: MFCD00045773
• Beilstein Number: 1210322
• PubChem SID: 24885146; 160977033
• PubChem CID: 18391

CALCULATED PROPERTIES

• Acid pKa: 9.534873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.811279
• LogD (pH = 7.4): 2.8081656
• Log P: 2.811319
• Molar Refractivity: 45.839 cm^3
• Polarizability: 17.582298 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C; 54-58°C; 56-60 °C

Safety Information

• Storage Warning: IRRITANT, STENCH
• RTECS: GP2225000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10OS

DETAILS

Sigma Aldrich - 673145

Packaging
10 g in glass bottle