1-butoxy-4-isocyanatobenzene

• ChemBase ID: 117897
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=Nc1ccc(cc1)OCCCC)=O
• Canonical SMILES: CCCCOc1ccc(cc1)N=C=O
• InChI: InChI=1S/C11H13NO2/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h4-7H,2-3,8H2,1H3
• InChIKey: ASFIDVOMDQBCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-4-isocyanatobenzene
• IUPAC Traditional name: 1-butoxy-4-isocyanatobenzene
• Synonyms: 1-butoxy-4-isocyanatobenzene

Database IDs

• CAS Number: 28439-86-3
• MDL Number: MFCD00037042
• PubChem SID: 162098077
• PubChem CID: 2769629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.049029
• LogD (pH = 7.4): 3.049029
• Log P: 3.049029
• Molar Refractivity: 55.4668 cm^3
• Polarizability: 20.675186 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52

Product Information

• Purity: 95+%