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

• ChemBase ID: 296479
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1cc(cc(c1)O)c1[nH]nnn1
• Canonical SMILES: Oc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C7H6N4O/c12-6-3-1-2-5(4-6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
• InChIKey: IZORRBUQWFSCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-5-yl)phenol
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-yl)phenol
• Synonyms: 5-(3-Hydroxyphenyl)-1H-tetrazole; 3-(1H-Tetrazol-5-yl)phenol; 3-(1H-四唑-5-基)苯酚

Database IDs

• CAS Number: 96859-34-6
• MDL Number: MFCD06797247
• PubChem SID: 180682010
• PubChem CID: 13455763

CALCULATED PROPERTIES

• Acid pKa: 4.2654414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15679649
• LogD (pH = 7.4): -0.65240794
• Log P: 0.95024055
• Molar Refractivity: 55.4011 cm^3
• Polarizability: 16.282295 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

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: 97%