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

• ChemBase ID: 139423
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1ccc2c(c1)nnn2C(=O)CCCl
• Canonical SMILES: ClCCC(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C9H8ClN3O/c10-6-5-9(14)13-8-4-2-1-3-7(8)11-12-13/h1-4H,5-6H2
• InChIKey: HSMGLVQSVHKLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one
• Synonyms: 1-(2-Chloroethylcarbonyl)-1H-benzotriazole; 1-(3-Chloropropionyl)-1H-benzotriazole; 1-(2-氯乙基羰基)-1H-苯并三唑; 1-(3-氯丙酰)-1H-苯并三唑

Database IDs

• CAS Number: 304660-39-7
• MDL Number: MFCD01213671
• PubChem SID: 24881653; 162233671
• PubChem CID: 3772668

CALCULATED PROPERTIES

• Acid pKa: 16.76923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3954475
• LogD (pH = 7.4): 1.3954479
• Log P: 1.3954479
• Molar Refractivity: 52.781 cm^3
• Polarizability: 21.189768 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °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

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8ClN3O

DETAILS

Sigma Aldrich - 596817

Packaging
1 g in glass bottle