2-(methylsulfanyl)aniline

• ChemBase ID: 9784
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: c1ccc(c(c1)N)SC
• Canonical SMILES: CSc1ccccc1N
• InChI: InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
• InChIKey: WBRPQQSADOCKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)aniline
• IUPAC Traditional name: O-methioaniline
• Synonyms: 2-(Methylthio)aniline; 2-Aminothioanisole; 2-(Methylthio)aniline 96%; 2-(Methylmercapto)aniline; 2-(Methylthio)aniline; o-AMINOTHIOANISOLE; 2-(甲基巯基)苯胺; 2-氨基茴香硫醚; 2-(甲硫基)苯胺; 2-(甲基硫代)苯胺

Database IDs

• CAS Number: 2987-53-3
• EC Number: 221-055-9
• MDL Number: MFCD00007708
• Beilstein Number: 386211
• PubChem SID: 160973091; 24896998
• PubChem CID: 76337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7665398
• LogD (pH = 7.4): 1.7724609
• Log P: 1.772537
• Molar Refractivity: 43.5173 cm^3
• Polarizability: 16.36977 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232-234°C; 233-234°C; 234 °C(lit.); 234°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.111; 1.111 g/mL at 25 °C(lit.)
• Refractive Index: 1.624; 1.6240; n20/D 1.624(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Toxic/Harmful/Stench
• RTECS: CY1138333
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 22
• Safety Statements: 36/37; 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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%; 98%
• Linear Formula: CH3SC6H4NH2

DETAILS

MP Biomedicals - 05204084

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M54201

Packaging
25 g in glass bottle