3-(thiophen-3-yl)benzonitrile

• ChemBase ID: 142164
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: c1cc(cc(c1)c1ccsc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1cscc1
• InChI: InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H
• InChIKey: MKZPBPRNMKZQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)benzonitrile
• IUPAC Traditional name: 3-(thiophen-3-yl)benzonitrile
• Synonyms: 3-(3-Thienyl)benzonitrile; 3-(3-噻吩基)苯甲腈

Database IDs

• CAS Number: 870703-81-4
• MDL Number: MFCD06409245
• PubChem SID: 162236394; 24883468
• PubChem CID: 4130334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2570093
• LogD (pH = 7.4): 3.2570093
• Log P: 3.2570093
• Molar Refractivity: 54.0216 cm^3
• Polarizability: 21.795973 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-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): C11H7NS

DETAILS

Sigma Aldrich - 646539

Packaging
1 g in glass bottle