2-(thiophen-3-yl)acetonitrile

• ChemBase ID: 91125
• Molecular Formular: C6H5NS
• Molecular Mass: 123.1756
• Monoisotopic Mass: 123.01427017
• SMILES: s1ccc(c1)CC#N
• Canonical SMILES: N#CCc1cscc1
• InChI: InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
• InChIKey: GWZCLMWEJWPFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)acetonitrile
• IUPAC Traditional name: 3-cyanomethylthiophene
• Synonyms: 3-Thienylacetonitrile; 3-Thiopheneacetonitrile; 3-(Cyanomethyl)thiophene; Thiophene-3-acetonitrile; 2-(Thiophen-3-yl)acetonitrile; thien-3-ylacetonitrile; 3-噻吩乙腈; 噻吩-3-乙腈; 噻吩-3-乙腈

Database IDs

• CAS Number: 13781-53-8
• EC Number: 237-433-1
• MDL Number: MFCD00005471
• Beilstein Number: 107774
• PubChem SID: 162077829; 24853111
• PubChem CID: 83730

CALCULATED PROPERTIES

• Acid pKa: 12.659758
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4493849
• LogD (pH = 7.4): 1.4493825
• Log P: 1.4493849
• Molar Refractivity: 33.4507 cm^3
• Polarizability: 12.505695 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125 °C/16 mmHg(lit.); 240-242°C; 240-242°C
• Flash Point: 119 °C; 119°C; 119°C(246°F); 246.2 °F
• Density: 1.08; 1.08 g/mL at 25 °C(lit.); 1.080
• Refractive Index: 1.5430; n20/D 1.545(lit.)
• Hydrophobicity(logP): 1.21

Safety Information

• Storage Warning: 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: 2; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-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 2

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C6H5NS

DETAILS

Sigma Aldrich - 219193

Packaging
5, 25 g in glass bottle