1-chloro-4-phenylbenzene

• ChemBase ID: 22232
• Molecular Formular: C12H9Cl
• Molecular Mass: 188.65286
• Monoisotopic Mass: 188.03927797
• SMILES: Clc1ccc(cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-phenylbenzene
• IUPAC Traditional name: 4-chlorobiphenyl
• Synonyms: 4-PCB; 4-Chlorobiphenyl; PCB No 3; p-CHLOROBIPHENYL; 4-Chlorobiphenyl 98%; 1,1'-Biphenyl-4-yl Chloride; 1-Chloro-4-phenylbenzene; 4-Biphenylyl Chloride; NSC 37066; 4-PCB, PCB #3; 4-Chloro-1,1'-biphenyl; 4-Chlorobiphenyl; 4-氯联苯; PCB 3

Database IDs

• CAS Number: 2051-62-9
• EC Number: 218-127-7
• MDL Number: MFCD00013640
• Beilstein Number: 774966
• PubChem SID: 160985539; 24861853
• PubChem CID: 16323
• Ballschmiter Number: 3

CALCULATED PROPERTIES

• 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: 23.229431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 16°C; 71-73°C; 76-77°C
• Boiling Point: 130°C/1mm; 282°C; 284-285°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• RTECS: DV2080000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3432
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 60-61
• TSCA Listed: false
• 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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 95%; 95+%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H9Cl

DETAILS

MP Biomedicals - 05201825

MP Biomedicals Rare Chemical collection