3-oxo-3-(thiophen-2-yl)propanenitrile

• ChemBase ID: 81008
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: N#CCC(=O)c1cccs1
• Canonical SMILES: N#CCC(=O)c1cccs1
• InChI: InChI=1S/C7H5NOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
• InChIKey: XWWUQBHVRILEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(thiophen-2-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(thiophen-2-yl)propanenitrile
• Synonyms: β-Oxo-2-thiophenepropanenitrile; 2-(2-Thenoyl)acetonitrile; 3-(2-Thienyl)-3-oxopropanenitrile; 2-Thienoylacetonitrile; 3-oxo-3-(2-thienyl)propanenitrile; 2-Thenoylacetonitrile; 3-Oxo-3-(2-thienyl)propionitrile; 3-氧代-3-(2-噻吩基)丙腈; 2-噻吩甲酰乙腈; 2-噻吩基乙酰腈

Database IDs

• CAS Number: 33898-90-7
• MDL Number: MFCD00052586
• Beilstein Number: 111990
• PubChem SID: 162068127
• PubChem CID: 141853

CALCULATED PROPERTIES

• Acid pKa: 11.912672
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3939519
• LogD (pH = 7.4): 1.3939387
• Log P: 1.393952
• Molar Refractivity: 38.6741 cm^3
• Polarizability: 14.455553 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White to Light Green Cyrstalline Solid
• Melting Point: 132-136°C; 134-138 °C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-41
• Safety Statements: 26-39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5NOS

DETAILS

Sigma Aldrich - 697044

Packaging
5, 25 g in glass bottle