5-(5-chlorothiophen-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 302420
• Molecular Formular: C5H3ClN4S
• Molecular Mass: 186.62212
• Monoisotopic Mass: 185.9766948
• SMILES: c1cc(sc1c1[nH]nnn1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nnn[nH]1
• InChI: InChI=1S/C5H3ClN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
• InChIKey: YNPSRXVKAZLDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(5-Chloro-2-thienyl)-1H-tetrazole; 5-(5-氯-2-噻吩基)-1H-四唑

Database IDs

• CAS Number: 58884-89-2
• EC Number: 000-000-0
• MDL Number: MFCD01075684
• Beilstein Number: 977762

CALCULATED PROPERTIES

• Acid pKa: 3.7769752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43005365
• LogD (pH = 7.4): 0.19335857
• Log P: 1.8009946
• Molar Refractivity: 54.2748 cm^3
• Polarizability: 16.387606 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 210°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%