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

• ChemBase ID: 14633
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: c1(c2[nH]nnn2)ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C7H7N5/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
• InChIKey: KTPONJJKCBOJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-yl)aniline; 4-(2H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-yl)aniline; 4-(2H-1,2,3,4-tetrazol-5-yl)aniline
• Synonyms: 4-(1H-1,2,3,4-tetrazol-5-yl)aniline; 5-(4-Aminophenyl)-1H-tetrazole; 4-(1H-Tetrazol-5-yl)aniline; 4-(1H-Tetrazol-5-yl)-phenylamine; 4-(2H-TETRAZOL-5-YL)-PHENYLAMINE; 4-(1H-四唑-5-基)苯胺

Database IDs

• CAS Number: 46047-18-1
• MDL Number: MFCD01219548
• PubChem SID: 160977940
• PubChem CID: 1079216

CALCULATED PROPERTIES

• Acid pKa: 7.592529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1679795
• LogD (pH = 7.4): 0.9643195
• Log P: 1.1719033
• Molar Refractivity: 58.1206 cm^3
• Polarizability: 16.7956 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C; ca 265°C dec.
• Hydrophobicity(logP): 0.408

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 98%