1000339-73-0
1000339-73-0
5-(Bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
Synonyms
- 1000339-73-0
- 5-(bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
- 5-(Bromomethyl)-2-methyl-4-(trifluoromethyl)thiazole
- 5-bromomethyl-2-methyl-4-trifluoromethyl-1,3-thiazole
- SCHEMBL19583873
Molecular Formula
C6H5BrF3NS
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Molecular Formula
C6H5BrF3NS
Iupac Name
5-(bromomethyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
Canonical Smiles
CC1=NC(=C(S1)CBr)C(F)(F)F
StdInChi
InChI=1S/C6H5BrF3NS/c1-3-11-5(6(8,9)10)4(2-7)12-3/h2H2,1H3
StdInChiKey
OYDQGPCAYKWSAU-UHFFFAOYSA-N
Molecular Weight
260.08
Exact Mass
258.92782
Average Mass
260.075 Da
Monoisotopic Mass
258.92782
Boiling Point
225.9±35.0 °C at 760 mmHg
Experimental Boiling Point
225.867 °C
Flash Point
90.4±25.9 °C
Density
1.7±0.1 g/cm3
Vapour Pressure
0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization
44.4±3.0 kJ/mol
Refractive Index
1.509
Molar Refractivity
45.2±0.3 cm3
Polar Surface Area
41.1 Ų
Polarizability
17.9±0.5 10-24cm3
Surface Tension
35.0±3.0 dyne/cm
Molar Volume
151.4±3.0 cm3
xLogP3AA
2.9
Acd LogP
2.37
Acd LogD Ph55
2.35
Acd Bcf Ph55
36.10
Acd Koc Ph55
453.43
Acd LogD Ph74
2.35
Acd Bcf Ph74
36.10
Acd Koc Ph74
453.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Heavy Atom Count
12
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
1
H Bond Donors
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
163
Compound is Canonicalized
Yes
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