[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol

• ChemBase ID: 296376
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1cc(cc(c1)c1[nH]nnn1)CO
• Canonical SMILES: OCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-4,13H,5H2,(H,9,10,11,12)
• InChIKey: YGESRLFHDANLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanol
• Synonyms: 5-(3-Hydroxymethylphenyl)-1H-tetrazole; 3-(1H-Tetrazol-5-yl)benzyl alcohol; [3-(1H-tetrazol-5-yl)phenyl]methanol; 3-(1H-四唑-5-基)苯甲醇

Database IDs

• CAS Number: 179057-20-6
• MDL Number: MFCD20502614; MFCD09864536
• PubChem SID: 180681907
• PubChem CID: 23437784

CALCULATED PROPERTIES

• Acid pKa: 4.2904215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6042074
• LogD (pH = 7.4): -1.1120374
• Log P: 0.48645613
• Molar Refractivity: 60.2361 cm^3
• Polarizability: 18.1257 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• 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: 96%