4-(thiophen-2-yl)aniline

• ChemBase ID: 141072
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: c1cc(sc1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C10H9NS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2
• InChIKey: WPNWHSQJRALLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)aniline
• IUPAC Traditional name: 4-(thiophen-2-yl)aniline
• Synonyms: 4-(2-Thienyl)-anilin; 4-(Thiophen-2-yl)-anilin; 4-(2-Thienyl)aniline; 4-(Thiophen-2-yl)aniline; 2-(4-Aminophenyl)thiophene; 4-(2-Thienyl)aniline; 4-(2-噻吩基)苯胺; 4-(噻吩-2-基)苯胺; 4-(2-噻吩)苯胺

Database IDs

• CAS Number: 70010-48-9
• MDL Number: MFCD01224064
• PubChem SID: 24884042; 162235307
• PubChem CID: 1072474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5609565
• LogD (pH = 7.4): 2.568595
• Log P: 2.5686932
• Molar Refractivity: 52.7845 cm^3
• Polarizability: 21.114634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C; 74-78°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 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 - 654558

Packaging
1 g in glass bottle