4-(thiophen-3-yl)aniline

• ChemBase ID: 144492
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: c1cc(ccc1c1ccsc1)N
• Canonical SMILES: Nc1ccc(cc1)c1cscc1
• InChI: InChI=1S/C10H9NS/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7H,11H2
• InChIKey: GYPDHLDQINBFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)aniline
• IUPAC Traditional name: 4-(thiophen-3-yl)aniline
• Synonyms: 4-(Thiophen-3-yl)aniline; 4-(噻吩-3-基)苯胺

Database IDs

• CAS Number: 834884-74-1
• MDL Number: MFCD06740168
• PubChem SID: 24883728; 162238706
• PubChem CID: 4130336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5574937
• LogD (pH = 7.4): 2.5718017
• Log P: 2.5719872
• Molar Refractivity: 53.0004 cm^3
• Polarizability: 21.107828 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NS

DETAILS

Sigma Aldrich - 650080

Packaging
1, 5 g in glass bottle