benzyl 1H-1,2,3-benzotriazole-1-carboxylate

• ChemBase ID: 156299
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1ccc(cc1)COC(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-14(19-10-11-6-2-1-3-7-11)17-13-9-5-4-8-12(13)15-16-17/h1-9H,10H2
• InChIKey: OEFZXDSNQGIDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1H-1,2,3-benzotriazole-1-carboxylate
• IUPAC Traditional name: benzyl 1,2,3-benzotriazole-1-carboxylate
• Synonyms: Benzyl 1-benzotriazolecarboxylate; Z-benzotriazole; 1-(Benzyloxycarbonyl)benzotriazole; 1-苯并三唑羧酸苄酯; Z-苯并三氮唑; 1-(苄氧羰基)苯并三唑

Database IDs

• CAS Number: 57710-80-2
• MDL Number: MFCD00043157
• Beilstein Number: 618605
• PubChem SID: 24848272; 162250437
• PubChem CID: 357512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9648554
• LogD (pH = 7.4): 2.9648554
• Log P: 2.9648554
• Molar Refractivity: 69.5646 cm^3
• Polarizability: 27.803545 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C14H11N3O2

DETAILS

Sigma Aldrich - 13627

Other Notes
Reagent for introducing the Z-protecting group (carbobenzoxy group)1