1-azido-3-chloropropan-2-ol

• ChemBase ID: 160988
• Molecular Formular: C3H6ClN3O
• Molecular Mass: 135.55224
• Monoisotopic Mass: 135.01993951
• SMILES: C(C(CCl)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCC(CCl)O
• InChI: InChI=1S/C3H6ClN3O/c4-1-3(8)2-6-7-5/h3,8H,1-2H2
• InChIKey: DTXBDTUEXOVFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-chloropropan-2-ol
• IUPAC Traditional name: 1-azido-3-chloropropan-2-ol
• Synonyms: 3-Chloro-1-azidoisopropanol; 3-Chloro-2-hydroxypropyl Azide; 1-Azido-3-chloro-2-propanol, Technical Grade

Database IDs

• CAS Number: 51275-91-3
• PubChem SID: 162255123
• PubChem CID: 10975530

CALCULATED PROPERTIES

• Acid pKa: 13.804473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22187662
• LogD (pH = 7.4): 0.22187644
• Log P: 0.33592227
• Molar Refractivity: 29.8596 cm^3
• Polarizability: 11.160077 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Refrigerator