1-(1H-1,2,3-benzotriazol-1-yl)-2-chloroethan-1-one

• ChemBase ID: 134614
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1ccc2c(c1)nnn2C(=O)CCl
• Canonical SMILES: ClCC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C8H6ClN3O/c9-5-8(13)12-7-4-2-1-3-6(7)10-11-12/h1-4H,5H2
• InChIKey: JKWHQUFHZUCJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)-2-chloroethanone
• Synonyms: 1-(α-Chloroacetyl)-1H-benzotriazole; 1-(α-氯乙酰基)-1H-苯并三唑

Database IDs

• CAS Number: 50531-70-9
• MDL Number: MFCD00546451
• PubChem SID: 162228890; 24881658
• PubChem CID: 4271655

CALCULATED PROPERTIES

• Acid pKa: 14.63954
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1584349
• LogD (pH = 7.4): 1.1584351
• Log P: 1.1584351
• Molar Refractivity: 48.0816 cm^3
• Polarizability: 19.35761 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C8H6ClN3O