5-(3,4-dichlorophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 302436
• Molecular Formular: C7H4Cl2N4
• Molecular Mass: 215.03946
• Monoisotopic Mass: 213.98130151
• SMILES: c1cc(c(cc1c1[nH]nnn1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)c1nnn[nH]1
• InChI: InChI=1S/C7H4Cl2N4/c8-5-2-1-4(3-6(5)9)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: SPKVZXBNWCKHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(3,4-Dichlorophenyl)-1H-tetrazole; 5-(3,4-二氯苯基)-1H-四唑

Database IDs

• CAS Number: 41421-27-6
• EC Number: 000-000-0
• MDL Number: MFCD01075710

CALCULATED PROPERTIES

• Acid pKa: 4.2773595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3626647
• LogD (pH = 7.4): 0.8630152
• Log P: 2.4618952
• Molar Refractivity: 63.0298 cm^3
• Polarizability: 19.51754 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163°C

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%