4-(methylsulfanyl)aniline

• ChemBase ID: 9783
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: CSc1ccc(cc1)N
• Canonical SMILES: CSc1ccc(cc1)N
• InChI: InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
• InChIKey: YKFROQCFVXOUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)aniline
• IUPAC Traditional name: benzenamine, 4-(methylthio)-
• Synonyms: 4-(Methylthio)aniline; 4-(Methylthio)aniline; 4-(Methylmercapto)aniline; 4-Aminothioanisole; 4-(Methylthio)aniline 98%; 4-(甲基巯基)苯胺; 4-氨基茴香硫醚; 4-(甲硫基)苯胺; 4-(甲基硫代)苯胺

Database IDs

• CAS Number: 104-96-1
• EC Number: 203-256-3
• MDL Number: MFCD00007889
• Beilstein Number: 774506
• PubChem SID: 160973090; 24897000
• PubChem CID: 66038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7262802
• LogD (pH = 7.4): 1.7719226
• Log P: 1.772537
• Molar Refractivity: 43.5173 cm^3
• Polarizability: 16.365032 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/15mm; 272-273 °C(lit.); 272-273°C; 272-273°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.119; 1.119 g/mL at 25 °C(lit.); 1.120; 1.130
• Refractive Index: 1.639; 1.6390; n20/D 1.639; n20/D 1.639(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench; Light Sensitive
• RTECS: BY6302000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3SC6H4NH2

DETAILS

Sigma Aldrich - M54503

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 67792

Caution
may discolor to deep red on storage