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

• ChemBase ID: 85740
• Molecular Formular: C7H6N4OS
• Molecular Mass: 194.21374
• Monoisotopic Mass: 194.02623183
• SMILES: n1(c2ccc(cc2)O)c(nnn1)S
• Canonical SMILES: Oc1ccc(cc1)n1nnnc1S
• InChI: InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)11-7(13)8-9-10-11/h1-4,12H,(H,8,10,13)
• InChIKey: MOXZSKYLLSPATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 1-(4-Hydroxyphenyl)-5-mercapto-1H-tetrazole; 4-(5-Mercapto-1H-1,2,3,4-tetraazol-1-yl)phenol; 1-(4-Hydroxyphenyl)-1H-tetrazole-5-thiol; 1-(4-Hydroxyphenyl)tetrazole-5-thiol; 1-(4-Hydroxyphenyl)-5-mercaptotetrazole; 1-(4-羟基苯基)-5-巯基四氮唑; 1-(4-羟基苯基)-5-巯基四唑

Database IDs

• CAS Number: 52431-78-4
• EC Number: 257-909-2
• MDL Number: MFCD00132898
• PubChem SID: 162072856; 24863117; 24895782
• PubChem CID: 3034725

CALCULATED PROPERTIES

• Acid pKa: 7.213701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4765602
• LogD (pH = 7.4): 1.104582
• Log P: 1.484562
• Molar Refractivity: 52.4569 cm^3
• Polarizability: 19.350353 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 170 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C7H6N4OS

DETAILS

Sigma Aldrich - 371599

Packaging
25 g in poly bottle