1-(methoxymethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 148200
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: COCn1c2ccccc2nn1
• Canonical SMILES: COCn1nnc2c1cccc2
• InChI: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
• InChIKey: QEIXBXXKTUNWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(methoxymethyl)-1,2,3-benzotriazole
• Synonyms: 1-(Methoxymethyl)-1H-benzotriazole; 1-(甲氧基甲基)-1H-苯并三唑

Database IDs

• CAS Number: 71878-80-3
• MDL Number: MFCD00216630
• PubChem SID: 162242377; 24867416
• PubChem CID: 542390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4880805
• LogD (pH = 7.4): 1.4880836
• Log P: 1.4880837
• Molar Refractivity: 55.1271 cm^3
• Polarizability: 18.141998 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43 °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: 99%
• Empirical Formula (Hill Notation): C8H9N3O

DETAILS

Sigma Aldrich - 438022

Packaging
1 g in glass bottle
250 mg in glass bottle