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1000339-74-1

1000339-74-1

4-Bromo-2-fluoro-5-methylsulfonyltoluene

Synonyms
  • 4-Bromo-2-fluoro-5-methylsulfonyltoluene
  • 1000339-74-1
  • 4-bromo-2-fluoro-5-(methylsulphonyl)toluene
  • 1-Bromo-5-fluoro-4-methyl-2-(methylsulfonyl)benzene
  • 1-bromo-5-fluoro-4-methyl-2-methylsulfonylbenzene
Molecular Formula
C8H8BrFO2S

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Molecular Formula
C8H8BrFO2S
Iupac Name
1-bromo-5-fluoro-4-methyl-2-methylsulfonylbenzene
Canonical Smiles
CC1=CC(=C(C=C1F)Br)S(=O)(=O)C
StdInChi
InChI=1S/C8H8BrFO2S/c1-5-3-8(13(2,11)12)6(9)4-7(5)10/h3-4H,1-2H3
StdInChiKey
DKCSMZJMLABZBI-UHFFFAOYSA-N
Molecular Weight
267.12
Exact Mass
265.94124
Average Mass
267.115 Da
Monoisotopic Mass
265.94124
Boiling Point
371.5±42.0 °C at 760 mmHg
Experimental Melting Point
92-94 °C
Flash Point
178.5±27.9 °C
Density
1.6±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
59.4±3.0 kJ/mol
Refractive Index
1.540
Molar Refractivity
52.7±0.4 cm3
Polar Surface Area
42.5 Ų
Polarizability
20.9±0.5 10-24cm3
Surface Tension
39.2±3.0 dyne/cm
Molar Volume
167.9±3.0 cm3
xLogP3AA
2.3
Acd LogP
1.79
Acd LogD Ph55
2.07
Acd Bcf Ph55
22.16
Acd Koc Ph55
319.70
Acd LogD Ph74
2.07
Acd Bcf Ph74
22.16
Acd Koc Ph74
319.70
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
13
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
2
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
272
Compound is Canonicalized
Yes

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