1-chloro-3-(1-chloropropyl)benzene

• ChemBase ID: 284671
• Molecular Formular: C9H10Cl2
• Molecular Mass: 189.0817
• Monoisotopic Mass: 188.01595568
• SMILES: c1(cc(Cl)ccc1)C(Cl)CC
• Canonical SMILES: CCC(c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C9H10Cl2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2H2,1H3
• InChIKey: KPBFMCRHWUEOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(1-chloropropyl)benzene
• IUPAC Traditional name: 1-chloro-3-(1-chloropropyl)benzene
• Synonyms: 1-chloro-3-(1-chloropropyl)benzene

Database IDs

• MDL Number: MFCD11186423
• PubChem SID: 180670202
• PubChem CID: 18417609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.10363
• LogD (pH = 7.4): 4.10363
• Log P: 4.10363
• Molar Refractivity: 49.6725 cm^3
• Polarizability: 19.531012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.475

Product Information

• Purity: 95%