1-chloro-2-phenylbenzene

• ChemBase ID: 91368
• Molecular Formular: C12H9Cl
• Molecular Mass: 188.65286
• Monoisotopic Mass: 188.03927797
• SMILES: Clc1ccccc1c1ccccc1
• Canonical SMILES: Clc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: LAXBNTIAOJWAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-phenylbenzene
• IUPAC Traditional name: aroclor 1232
• Synonyms: PCB No 1, 2-PCB; 2-Chlorobiphenyl 97%; 2-PCB; 2-Chlorobiphenyl; PCB No 1; 2-Chloro-1,1'-biphenyl; 2-氯联苯; PCB 1

Database IDs

• CAS Number: 2051-60-7
• EC Number: 218-125-6
• MDL Number: MFCD00013626
• Beilstein Number: 1907934
• PubChem SID: 162078067; 24861846
• PubChem CID: 249266
• Ballschmiter Number: 1

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: 23.240587 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C

Safety Information

• Storage Warning: Irritant
• RTECS: DV2065000
• 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
• 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: 98%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H9Cl