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823-78-9

823-78-9

3-Bromobenzyl bromide

Synonyms
  • 3-Bromobenzyl bromide
  • 823-78-9
  • 1-Bromo-3-(bromomethyl)benzene
  • 3-bromobenzylbromide
  • m-Bromobenzyl bromide
Molecular Formula
C7H6Br2

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Molecular Formula
C7H6Br2
Iupac Name
1-bromo-3-(bromomethyl)benzene
Canonical Smiles
C1=CC(=CC(=C1)Br)CBr
StdInChi
InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
StdInChiKey
ZPCJPJQUVRIILS-UHFFFAOYSA-N
Appearance
White Solid
Molecular Weight
249.93
Exact Mass
249.88158
Average Mass
249.930 Da
Monoisotopic Mass
247.88363
Boiling Point
258.2±15.0 °C at 760 mmHg
Experimental Boiling Point
128-130 deg C / 12 mm (283.2063-285.9096 °C / 760 mmHg)
Experimental Melting Point
42 °C
Flash Point
122.2±19.6 °C
Density
1.9±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
47.6±3.0 kJ/mol
Refractive Index
1.606
Molar Refractivity
46.6±0.3 cm3
Polar Surface Area
0 Ų
Polarizability
18.5±0.5 10-24cm3
Surface Tension
43.4±3.0 dyne/cm
Molar Volume
135.1±3.0 cm3
Experimental Logp
2.325
Acd LogP
3.69
Acd LogD Ph55
3.62
Acd Bcf Ph55
334.61
Acd Koc Ph55
2231.90
Acd LogD Ph74
3.62
Acd Bcf Ph74
334.61
Acd Koc Ph74
2231.90
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
1
Heavy Atom Count
9
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
0
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
83
Compound is Canonicalized
Yes

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