(1-chloroethyl)benzene

• ChemBase ID: 92769
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: ClC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cl
• InChI: InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: GTLWADFFABIGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloroethyl)benzene
• IUPAC Traditional name: (1-chloroethyl)benzene
• Synonyms: 1-Chloro-1-phenylethane; (1-Chloroethyl)benzene; alpha-Methylbenzyl chloride 98%; 1-(CHLOROETHYL)BENZENE; (1-chloroethyl)benzene

Database IDs

• CAS Number: 672-65-1
• MDL Number: MFCD00018870
• PubChem SID: 162079467
• PubChem CID: 12648

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.977063
• LogD (pH = 7.4): 2.977063
• Log P: 2.977063
• Molar Refractivity: 40.3437 cm^3
• Polarizability: 15.826166 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/19mm
• Flash Point: 44°C
• Density: 1.060
• Hydrophobicity(logP): 3.233

Safety Information

• Storage Warning: Flammable/Irritant/Corrosive

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05214272

MP Biomedicals Rare Chemical collection