Product Name

  • Name

    Bromophene

  • EINECS
  • CAS No. 21987-62-2
  • Article Data15
  • CAS DataBase
  • Density 2.319g/cm3
  • Solubility
  • Melting Point 206°C
  • Formula C12H6 Br4 O2
  • Boiling Point 393.9°Cat760mmHg
  • Molecular Weight 501.82
  • Flash Point 192°C
  • Transport Information
  • Appearance
  • Safety An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of Br−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 21987-62-2 (Bromophene)
  • Hazard Symbols
  • Synonyms 2,2'-Biphenyldiol,3,3',5,5'-tetrabromo- (8CI);o,o'-Biphenol, 4,4',6,6'-tetrabromo- (6CI,7CI);2,2'-Dihydroxy-3,3',5,5'-tetrabromobiphenyl;3,3',5,5'-Tetrabromo-1,1'-biphenyl-2,2'-diol;3,3',5,5'-Tetrabromo-2,2'-dihydroxybiphenyl;3,5,3',5'-Tetrabromo-2,2'-dihydroxybiphenyl;Bromophene;Dephosphatebromofenofos;MC 21A;
  • PSA 40.46000
  • LogP 5.81480

Dephosphate bromofenofos Chemical Properties

Molecule structure of Dephosphate bromofenofos (CAS NO.21987-62-2):

IUPAC Name: 2,4-Dibromo-6-(3,5-dibromo-2-hydroxyphenyl)phenol 
Molecular Weight: 501.79084 g/mol
Molecular Formula: C12H6Br4O2 
Density: 2.319 g/cm3 
Boiling Point: 393.9 °C at 760 mmHg 
Flash Point: 192 °C
Index of Refraction: 1.719
Molar Refractivity: 85.36 cm3
Molar Volume: 216.3 cm3
Polarizability: 33.84×10-24 cm3
Surface Tension: 64.3 dyne/cm 
Enthalpy of Vaporization: 66.9 kJ/mol
Vapour Pressure: 9.08E-07 mmHg at 25 °C
XLogP3-AA: 5.6
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Tautomer Count: 7
Exact Mass: 501.706037
MonoIsotopic Mass: 497.71013
Topological Polar Surface Area: 40.5
Heavy Atom Count: 18
Complexity: 263
Canonical SMILES: C1=C(C=C(C(=C1Br)O)C2=CC(=CC(=C2O)Br)Br)Br
InChI: InChI=1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Classification Code of Dephosphate bromofenofos (CAS NO.21987-62-2): Drug / Therapeutic Agent; Reproductive Effect

Dephosphate bromofenofos Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported > 150mg/kg (150mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 534, 1969.

Dephosphate bromofenofos Safety Profile

An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of Br−.

Dephosphate bromofenofos Specification

 Dephosphate bromofenofos (CAS NO.21987-62-2) is also named as (1,1'-Biphenyl)-2,2'-diol, 3,3',5,5'-tetrabromo- ; 2,2'-Dihydroxy-3,3',5,5'-tetrabromobiphenyl ; 3,3',5,5'-Tetrabromo-2,2'-biphenyldiol ; 3,3',5,5'-Tetrabromo-2.2'-dihydroxybiphenyl ; 3,5,3',5'-Tetrabromo-2,2'-dihydroxybiphenyl ; 3-06-00-05378 (Beilstein Handbook Reference) ; BRN 2385164 ; Bromophene .

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