1-chloro-4-(3-chloropropyl)benzene

• ChemBase ID: 10679
• Molecular Formular: C9H10Cl2
• Molecular Mass: 189.0817
• Monoisotopic Mass: 188.01595568
• SMILES: c1c(ccc(c1)CCCCl)Cl
• Canonical SMILES: ClCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10Cl2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7H2
• InChIKey: FYUVHLUSUWWUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3-chloropropyl)benzene
• IUPAC Traditional name: 1-chloro-4-(3-chloropropyl)benzene
• Synonyms: 1-Chloro-3-(4-chlorophenyl)propane; 1-chloro-4-(3-chloropropyl)benzene; 3-(4'-Chlorophenyl)propyl chloride; 3(p-CHLOROPHENYL)PROPYL CHLORIDE

Database IDs

• CAS Number: 64473-34-3
• MDL Number: MFCD00045302
• PubChem SID: 160973986
• PubChem CID: 2735720

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8977625
• LogD (pH = 7.4): 3.8977625
• Log P: 3.8977625
• Molar Refractivity: 50.0857 cm^3
• Polarizability: 19.453466 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-138°C/0.15mm; 75°C/ .3mm
• Hydrophobicity(logP): 4.125

Safety Information

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

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05204397

MP Biomedicals Rare Chemical collection