3-(1H-1,2,3,4-tetrazol-5-yl)aniline

• ChemBase ID: 89665
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1nnc([nH]1)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C7H7N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
• InChIKey: FLGISLVJQPPAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-yl)aniline
• Synonyms: 3-(1H-Tetrazol-5-yl)aniline; 5-(3-Aminophenyl)-1H-tetrazole; 5-(3-Aminophenyl)tetrazole; 3-(1H-Tetrazol-5-yl)aniline; 5-(3-AMINOPHENYL)TETRAZOLE; 3-(1H-tetrazol-5-yl)aniline; 5-(3-氨基苯基)四唑

Database IDs

• CAS Number: 73732-51-1
• MDL Number: MFCD01219561
• PubChem SID: 162076528
• PubChem CID: 100643

CALCULATED PROPERTIES

• Acid pKa: 4.2970743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66728956
• LogD (pH = 7.4): -1.1736591
• Log P: 0.18125294
• Molar Refractivity: 58.1206 cm^3
• Polarizability: 16.804586 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C; 202-205°C; 203 - 205°C
• Hydrophobicity(logP): -0.232

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• RTECS: BY9276000
• 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: 95%; 96%; 98%