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

• ChemBase ID: 152884
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1cc(ccc1c1[nH]nnn1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C7H5BrN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: YMZMDMWMKVPGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50907-23-8
• EC Number: 000-000-0
• MDL Number: MFCD00991874; MFCD01651917
• Beilstein Number: 141235
• PubChem SID: 162247027; 24883673
• PubChem CID: 766141

CALCULATED PROPERTIES

• Acid pKa: 7.464748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7198095
• LogD (pH = 7.4): 2.464896
• Log P: 2.724362
• Molar Refractivity: 61.043 cm^3
• Polarizability: 18.516941 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.); ca 268°C dec.
• Hydrophobicity(logP): 2.508

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrN4

DETAILS

Sigma Aldrich - 649570

Packaging
1, 5 g in glass bottle