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

• ChemBase ID: 146317
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1ccc(c(c1)c1[nH]nnn1)Br
• Canonical SMILES: Brc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C7H5BrN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: YHVBXKTXLJTDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73096-42-1
• MDL Number: MFCD00151799
• Beilstein Number: 148567
• PubChem SID: 24867518; 162240515
• PubChem CID: 560689

CALCULATED PROPERTIES

• Acid pKa: 7.3258195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7181063
• LogD (pH = 7.4): 2.3989103
• Log P: 2.724362
• Molar Refractivity: 61.043 cm^3
• Polarizability: 18.522491 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C; 182-184 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C7H5BrN4

DETAILS

Sigma Aldrich - 439541

Packaging
1, 5 g in glass bottle