4-chloro-2-isocyanato-1-methoxybenzene

• ChemBase ID: 27615
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: C(=Nc1cc(ccc1OC)Cl)=O
• Canonical SMILES: COc1ccc(cc1N=C=O)Cl
• InChI: InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3
• InChIKey: CDRZZFCLBUGMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55440-54-5
• MDL Number: MFCD00013860
• PubChem SID: 160990922
• PubChem CID: 144009

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: 17.086403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.75

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%