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

• ChemBase ID: 302415
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1cc(cc(c1)Br)c1[nH]nnn1
• Canonical SMILES: Brc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C7H5BrN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: UVKPUDRFBHSFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1H-1,2,3,4-tetrazole; 5-(3-bromophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3-bromophenyl)-1H-1,2,3,4-tetrazole; 5-(3-bromophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(3-Bromophenyl)-1H-tetrazole; 5-(3-BROMO-PHENYL)-2H-TETRAZOLE; 5-(3-溴苯基)-1H-四唑

Database IDs

• CAS Number: 3440-99-1
• EC Number: 000-000-0
• MDL Number: MFCD01075675
• Beilstein Number: 141258

CALCULATED PROPERTIES

• Acid pKa: 7.4447217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.719596
• LogD (pH = 7.4): 2.4559975
• Log P: 2.724362
• Molar Refractivity: 61.043 cm^3
• Polarizability: 18.517775 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°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%; 98%