1,2-dichloro-3-(2-isocyanatoethyl)benzene

• ChemBase ID: 268077
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: C(=NCCc1c(c(Cl)ccc1)Cl)=O
• Canonical SMILES: Clc1c(CCN=C=O)cccc1Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-8-3-1-2-7(9(8)11)4-5-12-6-13/h1-3H,4-5H2
• InChIKey: DTRCRRCMRPREIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-3-(2-isocyanatoethyl)benzene
• Synonyms: 1,2-dichloro-3-(2-isocyanatoethyl)benzene

Database IDs

• MDL Number: MFCD16547715
• PubChem SID: 164323987
• PubChem CID: 12595095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1786041
• LogD (pH = 7.4): 3.1786041
• Log P: 3.1786041
• Molar Refractivity: 52.3154 cm^3
• Polarizability: 20.102507 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.799

Product Information

• Purity: 95%