2-amino-4-chloro-5-formylthiophene-3-carbonitrile

• ChemBase ID: 74530
• Molecular Formular: C6H3ClN2OS
• Molecular Mass: 186.61882
• Monoisotopic Mass: 185.96546141
• SMILES: s1c(c(C#N)c(c1C=O)Cl)N
• Canonical SMILES: O=Cc1sc(c(c1Cl)C#N)N
• InChI: InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2
• InChIKey: XIZSUYSWKGAOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-5-formylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-chloro-5-formylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-chloro-3-cyano-5-formylthiophene; 2-Amino-3-cyano-4-chlorothiophene-5-carboxaldehyde; 2-Amino-4-chloro-5-formyl-3-thiophenecarbonitrile; 2-氨基-3-氰基-4-氯噻吩-5-甲醛; 2-氨基-4-氯-3-氰基-5-甲酰基噻吩

Database IDs

• CAS Number: 104366-23-6
• MDL Number: MFCD03788265
• PubChem SID: 162039449
• PubChem CID: 2737612

CALCULATED PROPERTIES

• Acid pKa: 17.627607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3958404
• LogD (pH = 7.4): 1.3958404
• Log P: 1.3958404
• Molar Refractivity: 43.9186 cm^3
• Polarizability: 15.938379 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-271 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H3ClN2OS

DETAILS

Sigma Aldrich - 694355

Packaging
1 g in glass bottle