5-chloro-1H-1,2,3-benzotriazole

• ChemBase ID: 80802
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1nc2c(ccc(c2)Cl)[nH]1
• Canonical SMILES: Clc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: PZBQVZFITSVHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-chloro-1H-1,2,3-benzotriazole
• Synonyms: 5-Chlorobenzotriazole; 5-Chloro-1H-benzotriazole; 5-CHLOROBENZOTRIZOLE; 5-氯代苯并三氮唑

Database IDs

• CAS Number: 94-97-3
• EC Number: 202-378-4
• MDL Number: MFCD00005700
• PubChem SID: 24892498; 162067922
• PubChem CID: 66760

CALCULATED PROPERTIES

• Acid pKa: 8.525249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.904924
• LogD (pH = 7.4): 1.874735
• Log P: 1.9053268
• Molar Refractivity: 38.8629 cm^3
• Polarizability: 15.636121 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159 °C(lit.); 157-159°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H4ClN3

DETAILS

MP Biomedicals - 05207663

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C25201

Packaging
25 g in glass bottle