1-(chloromethyl)-4-(2-phenylethyl)benzene

• ChemBase ID: 296033
• Molecular Formular: C15H15Cl
• Molecular Mass: 230.7326
• Monoisotopic Mass: 230.08622816
• SMILES: c1ccc(cc1)CCc1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)CCc1ccccc1
• InChI: InChI=1S/C15H15Cl/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11H,6-7,12H2
• InChIKey: KPTSLALCCGBCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(2-phenylethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(2-phenylethyl)benzene
• Synonyms: 4-(Chloromethyl)bibenzyl; 4-(Chloromethyl)dibenzyl; 4-(Chloromethyl)-1,2-diphenylethane; 4-(氯甲基)-1,2-二苯乙烷

Database IDs

• CAS Number: 80676-35-3
• MDL Number: MFCD02093918
• PubChem SID: 180681564
• PubChem CID: 2733990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0968504
• LogD (pH = 7.4): 5.0968504
• Log P: 5.0968504
• Molar Refractivity: 70.2631 cm^3
• Polarizability: 27.138266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-42°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%