1,3-dichloro-5-(prop-1-en-2-yl)benzene

• ChemBase ID: 22557
• Molecular Formular: C9H8Cl2
• Molecular Mass: 187.06582
• Monoisotopic Mass: 186.00030562
• SMILES: C=C(C)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: CC(=C)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2/c1-6(2)7-3-8(10)5-9(11)4-7/h3-5H,1H2,2H3
• InChIKey: CSXMJJOTTRDXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1,3-dichloro-5-(prop-1-en-2-yl)benzene
• Synonyms: 2-(3,5-Dichlorophenyl)propene

Database IDs

• CAS Number: 68575-36-0
• MDL Number: MFCD00035987
• PubChem SID: 160985864
• PubChem CID: 110604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.217432
• LogD (pH = 7.4): 4.217432
• Log P: 4.217432
• Molar Refractivity: 49.6359 cm^3
• Polarizability: 19.412193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false