1-chloro-3-(3-chlorophenyl)benzene

• ChemBase ID: 156440
• Molecular Formular: C12H8Cl2
• Molecular Mass: 223.09792
• Monoisotopic Mass: 222.00030562
• SMILES: c1cc(cc(c1)Cl)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
• InChIKey: KTXUOWUHFLBZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(3-chlorophenyl)benzene
• IUPAC Traditional name: 3,3'-dichlorobiphenyl
• Synonyms: 3,3-PCB; 3,3′-Dichlorobiphenyl; PCB No 11; 3,3′-二氯联苯; PCB 11

Database IDs

• CAS Number: 2050-67-1
• MDL Number: MFCD00152401
• PubChem SID: 162250578; 24860892
• PubChem CID: 16307

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: 25.01409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DV3911000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 2315
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H373-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2315 9/PG 2

Product Information

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