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2,6-dichlorobiphenyl structure
2,6-dichlorobiphenyl structure

2,6-dichlorobiphenyl

Iupac Name:disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CAS No.:987-65-5
Molecular Weight:507.181023
1. Names and Identifiers
1.1 Name
2,6-dichlorobiphenyl
1.2 Synonyms

1,1'-Biphenyl, 2,6-dichloro- 2,6-Dichloro-1,1'-biphenyl Biphenyl, 2,6-dichloro- biphenyl,2,6-dichloro- BZNO 10 PCB NO 10

1.3 CAS No.
987-65-5
1.4 CID
13803
1.5 Molecular Formula
C20H26O6 (isomer)
1.6 Inchi
InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
1.7 InChkey
TTWYZDPBDWHJOR-IDIVVRGQSA-L
1.8 Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]
1.9 Isomers Smiles
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.16
3.2 Melting Point
188-190℃
3.3 Flash Point
°C
3.4 HenrysLawConstant
2.30e-04 atm-m3/mole
3.5 Solubility
1.08e-05 M
4. Use and Manufacturing
4.1 Definition
ChEBI: A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. 2,6-DICHLOROBIPHENYLSupplier
5. Safety and Handling
5.1 Risk Statements
R36/37/38
5.2 Safety Statements
S22;S24/25
6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:507.181023g/mol
  • Molecular Formula:C20H26O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:550.95963508
  • Monoisotopic Mass:550.95963508
  • Complexity:789
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:285
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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