({[(1-azido-3-chloropropan-2-yl)oxy]carbonyl}oxy)benzene

• ChemBase ID: 160986
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: C(C(CCl)OC(=O)Oc1ccccc1)N=[N+]=[N-]
• Canonical SMILES: ClCC(OC(=O)Oc1ccccc1)CN=[N+]=[N-]
• InChI: InChI=1S/C10H10ClN3O3/c11-6-9(7-13-14-12)17-10(15)16-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: OHCSXZSCVKBBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(1-azido-3-chloropropan-2-yl)oxy]carbonyl}oxy)benzene
• IUPAC Traditional name: ({[(1-azido-3-chloropropan-2-yl)oxy]carbonyl}oxy)benzene
• Synonyms: 2-Azido-1-(chloromethyl)ethyl Carbonic Acid Phenyl Ester

Database IDs

• CAS Number: 1216552-75-8
• PubChem SID: 162255121
• PubChem CID: 46780516

CALCULATED PROPERTIES

• Acid pKa: 19.77497
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9402516
• LogD (pH = 7.4): 2.9402516
• Log P: 3.0542972
• Molar Refractivity: 60.4123 cm^3
• Polarizability: 23.350437 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil