6-chloro-1H-1,2,3-benzotriazol-1-ol dihydrate

• ChemBase ID: 135746
• Molecular Formular: C6H8ClN3O3
• Molecular Mass: 205.59902
• Monoisotopic Mass: 205.02541881
• SMILES: c1cc2c(cc1Cl)n(nn2)O.O.O
• Canonical SMILES: Clc1ccc2c(c1)n(O)nn2.O.O
• InChI: InChI=1S/C6H4ClN3O.2H2O/c7-4-1-2-5-6(3-4)10(11)9-8-5;;/h1-3,11H;2*1H2
• InChIKey: FAPKHSNMTIMFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,2,3-benzotriazol-1-ol dihydrate
• IUPAC Traditional name: 6-chloro-1,2,3-benzotriazol-1-ol dihydrate
• Synonyms: Cl-HOBt; 6-Chloro-1-hydroxybenzotriazole dihydrate; 6-氯-1-羟基苯并三唑 二水合物

Database IDs

• CAS Number: 26198-19-6
• MDL Number: MFCD10567213
• PubChem SID: 162230019; 24864708
• PubChem CID: 71309402

CALCULATED PROPERTIES

• Acid pKa: 6.7380977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2087126
• LogD (pH = 7.4): 0.4938257
• Log P: 1.2330219
• Molar Refractivity: 50.9468 cm^3
• Polarizability: 16.281849 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C (dec.)

Safety Information

• European Hazard Symbols: Explosive (E); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 2-22
• Safety Statements: 35
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC)
• Impurities: ~17.5% water
• Empirical Formula (Hill Notation): C6H4ClN3O · 2H2O

DETAILS

Sigma Aldrich - 39785

Caution
For safe storage and transport the material was desensitized with two equivalents of water
Other Notes
Reagent to suppress racemization in peptide coupling, which is not toxic.1