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

• ChemBase ID: 33050
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: c1(nn[nH]n1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
• InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde; 4-(2H-1,2,3,4-tetrazol-5-yl)benzaldehyde
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde; 4-(2H-1,2,3,4-tetrazol-5-yl)benzaldehyde
• Synonyms: 4-(1H-Tetrazol-5-yl)benzaldehyde; 4-(2H-Tetrazol-5-yl)benzaldehyde; 4-(1H-四唑基)苯甲醛

Database IDs

• CAS Number: 74815-22-8
• MDL Number: MFCD03789002; MFCD01311033
• PubChem SID: 160996357
• PubChem CID: 2760606

CALCULATED PROPERTIES

• Acid pKa: 7.416976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.655303
• LogD (pH = 7.4): 1.3793447
• Log P: 1.6603814
• Molar Refractivity: 60.0042 cm^3
• Polarizability: 17.5663 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%; 99%