phenylbenzene

• ChemBase ID: 126162
• Molecular Formular: C12H10
• Molecular Mass: 154.2078
• Monoisotopic Mass: 154.07825032
• SMILES: c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
• InChIKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylbenzene
• IUPAC Traditional name: diphenyl
• Synonyms: Diphenyl; Phenylbenzene; Biphenyl; Biphenyl; 联苯

Database IDs

• CAS Number: 92-52-4
• EC Number: 202-163-5
• MDL Number: MFCD00003054
• Beilstein Number: 1634058
• Merck Index: 143314
• PubChem SID: 24901476; 24867868; 162220503; 24861956; 24891720
• PubChem CID: 7095
• CHEBI ID: 17097
• CHEMBL: 14092
• Chemspider ID: 6828
• FEMA ID: 3129
• KEGG ID: C06588
• Unique Ingredient Identifier: 2L9GJK6MGN
• Wikipedia Title: Biphenyl
• Council of Europe Number: 10978
• Flavis Number: 1.013
• E Number: E230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6204712
• LogD (pH = 7.4): 3.6204712
• Log P: 3.6204712
• Molar Refractivity: 51.1942 cm^3
• Polarizability: 21.541616 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.45 mg/L in water; Soluble in alcohol and ether
• Apperance: Colorless crystals
• Melting Point: 68-70 °C(lit.); 69.2°C; 69-72°C
• Boiling Point: 254-255°C; 255 °C(lit.); 255°C
• Flash Point: 110 °C; 113°C (235.4°F); 113°C(235°F); 230 °F
• Auto Ignition Point: 1004 °F; 540°C (1004°F)
• Density: 0.990; 1.04 g/cm^3
• Vapor Pressure: 9.46 mmHg ( 115 °C)
• Vapor Density: 5.31 (vs air)
• Organoleptic: geranium; green

Safety Information

• RTECS: DU8050000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-50/53; R36/37/38 R50/53
• Safety Statements: 23-60-61; S2 S23 S60 S61
• TSCA Listed: 是
• EU Index: 601-042-00-8
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  1

  1

  0
• Explode Limits: 0.6 %, 111 °F; 5.8 %, 166 °F
• GHS Hazard statements: H315-H319-H335-H410; H400-H410-H315-H319-H335-H303
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544), ESR1(2099)

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%; 99.5%
• Grade: analytical standard; NI; PESTANAL®, analytical standard; purum; ReagentPlus®; TraceCERT®
• Packaging: ampule of 1000 mg
• Suitability: suitable for 508 per US EPA
• Shelf Life: (limited shelf life, expiry date on the label)
• Feature: standard type calibration
• Linear Formula: C6H5C6H5

DETAILS

Sigma Aldrich - W312908

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - 35800

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 96996

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.Certified content by quantitative NMR incl. uncertainty and expiry date are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - B34656

Packaging
1 kg in poly bottle
5 kg packaged in open-head poly drums; 25 g, 1 kg packaged in poly bottles
25 g in poly bottle
5 kg in poly drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• For use in combination with Li metal for the generation of activated Ca metal, see: Org. Synth. Coll., 9, 9 (1998).