2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid hydrate

• ChemBase ID: 146225
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1ccc(cc1)c1[nH]c2ccc(cc2n1)S(=O)(=O)O.O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1.O
• InChI: InChI=1S/C13H10N2O3S.H2O/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;/h1-8H,(H,14,15)(H,16,17,18);1H2
• InChIKey: PNACPZXTLQWNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid hydrate
• IUPAC Traditional name: 2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid hydrate
• Synonyms: 2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid hydrate; 2-Phenylbenzimidazole-5-sulfonic acid monohydrate; 2-Phenyl-5-benzimidazolesulfonic acid; 2-苯基苯并咪唑-5-磺酸 一水合物; 2-苯基苯并咪唑-5-磺酸

Database IDs

• CAS Number: 27503-81-7
• EC Number: 248-502-0
• MDL Number: MFCD00053007; MFCD00150559
• Beilstein Number: 922664
• PubChem SID: 24867351; 162240424
• PubChem CID: 16212857

CALCULATED PROPERTIES

• Acid pKa: -2.8826087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07027719
• LogD (pH = 7.4): 0.08845803
• Log P: -0.14086309
• Molar Refractivity: 80.6926 cm^3
• Polarizability: 29.480705 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol and water: soluble ((as sodium salt))
• Melting Point: >300 °C(lit.); >300°C
• Hydrophobicity(logP): 0.876

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C13H10N2O3S

DETAILS

Sigma Aldrich - 437166

Application
UV absorber
Packaging
50, 250 g in poly bottle

REFERENCES

• Ultraviolet absorber.