1-(but-3-en-1-yl)-3-chlorobenzene

• ChemBase ID: 73773
• Molecular Formular: C10H11Cl
• Molecular Mass: 166.64734
• Monoisotopic Mass: 166.05492803
• SMILES: Clc1cc(ccc1)CCC=C
• Canonical SMILES: C=CCCc1cccc(c1)Cl
• InChI: InChI=1S/C10H11Cl/c1-2-3-5-9-6-4-7-10(11)8-9/h2,4,6-8H,1,3,5H2
• InChIKey: UZWLPNIQGFQVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-en-1-yl)-3-chlorobenzene
• IUPAC Traditional name: 1-(but-3-en-1-yl)-3-chlorobenzene
• Synonyms: 4-(3-Chlorophenyl)but-1-ene; 1-(But-3-en-1-yl)-3-chlorobenzene; 3-Homoallylchlorobenzene; 3-(But-3-en-1-yl)chlorobenzene

Database IDs

• CAS Number: 91426-46-9
• MDL Number: MFCD01319546
• PubChem SID: 162038692
• PubChem CID: 20755393

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.12043
• LogD (pH = 7.4): 4.12043
• Log P: 4.12043
• Molar Refractivity: 49.7511 cm^3
• Polarizability: 19.248592 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant