1-chloro-4-(2-chloroethyl)benzene

• ChemBase ID: 10677
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: c1c(ccc(c1)CCCl)Cl
• Canonical SMILES: ClCCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8Cl2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• InChIKey: KMXUKZCMNKLUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-chloroethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(2-chloroethyl)benzene
• Synonyms: 2(P-CHLOROPHENYL)ETHYL CHLORIDE; 2-(4-Chlorophenyl)ethyl chloride

Database IDs

• CAS Number: 57265-65-3; 32327-70-1
• MDL Number: MFCD00045294
• PubChem SID: 160973984
• PubChem CID: 3790359

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.453194
• LogD (pH = 7.4): 3.453194
• Log P: 3.453194
• Molar Refractivity: 45.4847 cm^3
• Polarizability: 17.616789 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/ .8mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05204394

MP Biomedicals Rare Chemical collection