1-chloro-2-isocyanato-4-methoxybenzene

• ChemBase ID: 282681
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: C(=Nc1cc(ccc1Cl)OC)=O
• Canonical SMILES: O=C=Nc1cc(OC)ccc1Cl
• InChI: InChI=1S/C8H6ClNO2/c1-12-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
• InChIKey: AHGNKGVBOQBDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanato-4-methoxybenzene
• IUPAC Traditional name: 1-chloro-2-isocyanato-4-methoxybenzene
• Synonyms: 1-chloro-2-isocyanato-4-methoxybenzene

Database IDs

• MDL Number: MFCD18269741
• PubChem SID: 180668212
• PubChem CID: 22150940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3291748
• LogD (pH = 7.4): 2.3291748
• Log P: 2.3291748
• Molar Refractivity: 46.398 cm^3
• Polarizability: 17.106009 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%