1H-1,2,3-benzotriazol-7-ol

• ChemBase ID: 10432
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1ccc2c(c1O)[nH]nn2
• Canonical SMILES: Oc1cccc2c1[nH]nn2
• InChI: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
• InChIKey: JMTMSDXUXJISAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-7-ol; 1H-1,2,3-benzotriazol-4-ol
• IUPAC Traditional name: 3H-1,2,3-benzotriazol-4-ol; 1H-1,2,3-benzotriazol-4-ol
• Synonyms: 1H-Benzotriazol-4-ol; 4-Hydroxy-1H-benzotriazole; 4-Hydroxybenzotriazole; 1H-1,2,3-Benzotriazol-4-ol; 4-Hydroxy-1H-benzotriazole 98%; 4-羟基-1H-苯并三唑; 4-羟基苯并三唑

Database IDs

• CAS Number: 26725-51-9
• MDL Number: MFCD00970892; MFCD06247735
• PubChem SID: 160973739; 24882514
• PubChem CID: 2759291

CALCULATED PROPERTIES

• Acid pKa: 7.6957717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99498415
• LogD (pH = 7.4): 0.8214246
• Log P: 0.99771684
• Molar Refractivity: 36.039 cm^3
• Polarizability: 14.371886 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217°C; 221-223°C; 221-223°C; 224 °C (dec.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 97%; 98%
• Empirical Formula (Hill Notation): C6H5N3O

DETAILS

Sigma Aldrich - 632791

Packaging
1 g in glass bottle
250 mg in glass bottle