4-azido-2-chloro-1-methylbenzene

• ChemBase ID: 235200
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: [N+](=[N-])=Nc1cc(c(cc1)C)Cl
• Canonical SMILES: [N-]=[N+]=Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6ClN3/c1-5-2-3-6(10-11-9)4-7(5)8/h2-4H,1H3
• InChIKey: KTVJJAOJPJELDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2-chloro-1-methylbenzene
• IUPAC Traditional name: 4-azido-2-chloro-1-methylbenzene
• Synonyms: 4-azido-2-chloro-1-methylbenzene

Database IDs

• MDL Number: MFCD11207317
• PubChem SID: 164291110
• PubChem CID: 12039638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3970358
• LogD (pH = 7.4): 3.3970358
• Log P: 3.5110815
• Molar Refractivity: 46.1916 cm^3
• Polarizability: 16.218513 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.021

Product Information

• Purity: 95%