2-hexyl-5-(thiophen-2-yl)thiophene

• ChemBase ID: 139576
• Molecular Formular: C14H18S2
• Molecular Mass: 250.42272
• Monoisotopic Mass: 250.08499258
• SMILES: CCCCCCc1ccc(s1)c1cccs1
• Canonical SMILES: CCCCCCc1ccc(s1)c1cccs1
• InChI: InChI=1S/C14H18S2/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13/h6,8-11H,2-5,7H2,1H3
• InChIKey: NUONHINJVGHSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-5-(thiophen-2-yl)thiophene
• IUPAC Traditional name: 2-hexyl-5-(thiophen-2-yl)thiophene
• Synonyms: 5-Hexyl-2,2′-bithiophene; 5-Hexyl-2,2'-bithiophene; 5-己基-2,2′-二噻吩

Database IDs

• CAS Number: 173448-31-2
• MDL Number: MFCD05664373
• PubChem SID: 24882301; 162233824
• PubChem CID: 15363594

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0434713
• LogD (pH = 7.4): 6.0434713
• Log P: 6.0434713
• Molar Refractivity: 72.9583 cm^3
• Polarizability: 29.59116 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 355 °C(lit.)
• Density: 1.060 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5890(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H413
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• 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%
• Empirical Formula (Hill Notation): C14H18S2

DETAILS

Sigma Aldrich - 630519

Packaging
1, 5 g in glass bottle