1-chloro-3-phenylbenzene

• ChemBase ID: 156176
• Molecular Formular: C12H9Cl
• Molecular Mass: 188.65286
• Monoisotopic Mass: 188.03927797
• SMILES: c1ccc(cc1)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• InChIKey: NMWSKOLWZZWHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-phenylbenzene
• IUPAC Traditional name: chlorobiphenyl
• Synonyms: 3-PCB; 3-Chlorobiphenyl; PCB No 2; 3-Chloro-1,1'-biphenyl; 3-氯联苯; PCB 2

Database IDs

• CAS Number: 2051-61-8
• EC Number: 218-126-1
• MDL Number: MFCD00013633
• Beilstein Number: 1863135
• PubChem SID: 24861850; 162250314
• PubChem CID: 16322
• Ballschmiter Number: 2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.224516
• LogD (pH = 7.4): 4.224516
• Log P: 4.224516
• Molar Refractivity: 55.999 cm^3
• Polarizability: 23.23142 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• RTECS: DV2072000
• 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

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H9Cl