1-chloro-4-(4-chlorophenyl)benzene

• ChemBase ID: 156170
• Molecular Formular: C12H8Cl2
• Molecular Mass: 223.09792
• Monoisotopic Mass: 222.00030562
• SMILES: c1cc(ccc1c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
• InChIKey: YTBRNEUEFCNVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-chlorophenyl)benzene
• IUPAC Traditional name: polychlorobiphenyl
• Synonyms: 4,4′-PCB; 4,4′-Dichlorobiphenyl; PCB No 15; 4,4′-二氯联苯; PCB 15

Database IDs

• CAS Number: 2050-68-2
• EC Number: 218-095-4
• MDL Number: MFCD00013641
• Beilstein Number: 2044700
• PubChem SID: 162250308; 24861854
• PubChem CID: 16308
• Ballschmiter Number: 15

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8285604
• LogD (pH = 7.4): 4.8285604
• Log P: 4.8285604
• Molar Refractivity: 60.8038 cm^3
• Polarizability: 25.010237 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DV3912500
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3432
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 35-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H373-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3432 9/PG 2

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H8Cl2