3-(methylsulfanyl)aniline

• ChemBase ID: 13720
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: c1cc(cc(c1)N)SC
• Canonical SMILES: CSc1cccc(c1)N
• InChI: InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
• InChIKey: KCHLDNLIJVSRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)aniline
• IUPAC Traditional name: M-methioaniline
• Synonyms: 3-Aminothioanisole; 3-(Methylthio)aniline; m-METHYLTHIOANILINE; 3-(Methylmercapto)aniline; 3-(Methylthio)aniline; 3-(甲基巯基)苯胺; 3-氨基茴香硫醚; 3-(甲硫基)苯胺; 3-(甲基硫代)苯胺

Database IDs

• CAS Number: 1783-81-9
• EC Number: 217-262-5; 217-232-5
• MDL Number: MFCD00007793
• Beilstein Number: 2078599
• PubChem SID: 24848688; 160977027
• PubChem CID: 15693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7561336
• LogD (pH = 7.4): 1.7723266
• Log P: 1.772537
• Molar Refractivity: 43.5173 cm^3
• Polarizability: 16.368689 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-165 °C/16 mmHg(lit.); 163-165°C/16mm; 163-165°C/16mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.13 g/mL at 25 °C(lit.); 1.130; 1/130
• Refractive Index: 1.6370; n20/D 1.637(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT, STENCH
• RTECS: BY6301000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 36/37/38; R:36/37/38
• Safety Statements: 26-36/37; 26-37/39; S:20-25-26-37/39
• 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
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3SC6H4NH2

DETAILS

Sigma Aldrich - 144886

Packaging
1, 5 g in glass bottle