2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 8744
• Molecular Formular: C6H5NS
• Molecular Mass: 123.1756
• Monoisotopic Mass: 123.01427017
• SMILES: c1cc(sc1)CC#N
• Canonical SMILES: N#CCc1cccs1
• InChI: InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
• InChIKey: CLSHQIDDCJTHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-thiopheneacetonitrile; C6H5NS
• Synonyms: Thiophene-2-acetonitrile; 2-(Cyanomethyl)thiophene; (Thiophen-2-yl)acetonitrile; 2-(Thiophen-2-yl)acetonitrile; 2-Thienylacetonitrile; 2-Thiopheneacetonitrile; 噻吩-2-乙腈; 噻吩-2-乙腈; 2-噻吩乙腈

Database IDs

• CAS Number: 20893-30-5
• EC Number: 244-104-6
• MDL Number: MFCD00005453
• Beilstein Number: 106960
• PubChem SID: 24848508; 160972051
• PubChem CID: 72880

CALCULATED PROPERTIES

• Acid pKa: 12.304854
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5818243
• LogD (pH = 7.4): 1.5818189
• Log P: 1.5818243
• Molar Refractivity: 33.2348 cm^3
• Polarizability: 12.508256 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-109°C/11mm; 110-114°C/14mm; 115-120 °C/22 mmHg(lit.); 115-120°C/22mm; 235-238 °C(lit.)
• Flash Point: 101°C(213°F); 102 °C; 102°C; 215.6 °F
• Density: 1.157; 1.157 g/mL at 25 °C(lit.); 1.160
• Refractive Index: 1.542; 1.5420; n20/D 1.542; n20/D 1.542(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 96%; 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C6H5NS

DETAILS

Sigma Aldrich - 141682

Packaging
10 g in glass bottle