2,4-dichloro-1-(2-isothiocyanatoethyl)benzene

• ChemBase ID: 268522
• Molecular Formular: C9H7Cl2NS
• Molecular Mass: 232.12958
• Monoisotopic Mass: 230.96762559
• SMILES: C(=S)=NCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: S=C=NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl2NS/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
• InChIKey: LDDSGQQPUHCKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
• Synonyms: 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene

Database IDs

• MDL Number: MFCD06740506
• PubChem SID: 164324432
• PubChem CID: 10537514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2908735
• LogD (pH = 7.4): 4.2908735
• Log P: 4.2908735
• Molar Refractivity: 60.3063 cm^3
• Polarizability: 23.385258 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.689

Product Information

• Purity: 95%