thiophene-3-carbonitrile

• ChemBase ID: 22234
• Molecular Formular: C5H3NS
• Molecular Mass: 109.14902
• Monoisotopic Mass: 108.9986201
• SMILES: c1c(csc1)C#N
• Canonical SMILES: N#Cc1cscc1
• InChI: InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
• InChIKey: GSXCEVHRIVLFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-carbonitrile
• IUPAC Traditional name: thiophene-3-carbonitrile
• Synonyms: Thiophene-3-carbonitrile; Thiophene-3-carbonitrile; 3-Cyanothiophene; Thiophene-3-carbonitrile 97%; Thiophene-3-nitrile; 3-Thiophenecarbonitrile; 3-Cyanothiophene; 噻吩-3-甲腈; 3-氰基噻吩; 噻吩-3-甲腈; 3-噻吩甲腈

Database IDs

• CAS Number: 1641-09-4
• EC Number: 216-687-7
• MDL Number: MFCD00151852
• Beilstein Number: 107104
• PubChem SID: 24881695; 160985541
• PubChem CID: 74231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.609784
• LogD (pH = 7.4): 1.609784
• Log P: 1.609784
• Molar Refractivity: 28.8854 cm^3
• Polarizability: 10.825946 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205°C; 80-83°C; 82 °C/10 mmHg(lit.); 82°C/10mm
• Flash Point: 185 °F; 85 °C; 86°C(186°F)
• Density: 1.2 g/mL at 25 °C(lit.); 1.200
• Refractive Index: 1.5600; 1.5615; n20/D 1.5630(lit.)
• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: Harmful; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3NS

DETAILS

Sigma Aldrich - 597449

Packaging
5, 25 g in glass bottle