2-aminothiophene-3-carbonitrile

• ChemBase ID: 26706
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: c1sc(c(c1)C#N)N
• Canonical SMILES: Nc1sccc1C#N
• InChI: InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
• InChIKey: XVGHZFWFGXDIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminothiophene-3-carbonitrile
• IUPAC Traditional name: 2-aminothiophene-3-carbonitrile
• Synonyms: 2-Amino-3-cyanothiophene; 2-Aminothiophene-3-carbonitrile 97%; 2-aminothiophene-3-carbonitrile; 2-Amino-3-thiophenecarbonitrile; 2-Aminothiophene-3-carbonitrile; 2-氨基噻吩-3-甲腈

Database IDs

• CAS Number: 4651-82-5
• MDL Number: MFCD00706298
• PubChem SID: 24885613; 160990013
• PubChem CID: 736607

CALCULATED PROPERTIES

• Acid pKa: 19.41522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.946854
• LogD (pH = 7.4): 0.946854
• Log P: 0.946854
• Molar Refractivity: 32.7457 cm^3
• Polarizability: 11.978743 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C; 104-108°C; 105 - 106 °C; 89 - 91°C; 97-99°C
• Hydrophobicity(logP): 0.743

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H4N2S

DETAILS

Sigma Aldrich - 681067

Packaging
1, 5 g in glass bottle