N-(1H-1,2,3-benzotriazol-1-ylmethyl)formamide

• ChemBase ID: 146264
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1ccc2c(c1)nnn2CNC=O
• Canonical SMILES: O=CNCn1nnc2c1cccc2
• InChI: InChI=1S/C8H8N4O/c13-6-9-5-12-8-4-2-1-3-7(8)10-11-12/h1-4,6H,5H2,(H,9,13)
• InChIKey: AUDGAMZNNDGYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-1-ylmethyl)formamide
• IUPAC Traditional name: N-(1,2,3-benzotriazol-1-ylmethyl)formamide
• Synonyms: N-(1H-Benzotriazol-1-ylmethyl)formamide; 1-(甲酰氨基甲基)-1H-苯并三唑

Database IDs

• CAS Number: 87022-36-4
• MDL Number: MFCD00134328
• PubChem SID: 24862387; 162240463
• PubChem CID: 3853648

CALCULATED PROPERTIES

• Acid pKa: 12.551968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50821966
• LogD (pH = 7.4): 0.5082205
• Log P: 0.5082233
• Molar Refractivity: 56.9867 cm^3
• Polarizability: 18.658506 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C8H8N4O

DETAILS

Sigma Aldrich - 367052

Packaging
5, 25 g in glass bottle