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29263-94-3

29263-94-3

Diethyl 2-bromo-2-methylmalonate

Synonyms
  • Diethyl 2-bromo-2-methylmalonate
  • 29263-94-3
  • Diethyl bromomethylmalonate
  • diethyl 2-bromo-2-methylpropanedioate
  • Propanedioic acid, 2-bromo-2-methyl-, 1,3-diethyl ester
Molecular Formula
C8H13BrO4

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Identifying information of the product such as name, CAS number, structure or description

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C8H13BrO4
Iupac Name
diethyl 2-bromo-2-methylpropanedioate
Dtp Nci Cas Number
29263-94-3
Canonical Smiles
CCOC(=O)C(C)(C(=O)OCC)Br
StdInChi
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
StdInChiKey
CSLQAXTUGPUBCW-UHFFFAOYSA-N
Molecular Weight
253.09
Exact Mass
251.99972
Average Mass
253.090 Da
Monoisotopic Mass
251.99972
Boiling Point
238.0±20.0 °C at 760 mmHg
Experimental Boiling Point
105-106 deg C / 5 mm (282.2108-283.637 °C / 760 mmHg)
Flash Point
97.8±21.8 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
47.5±3.0 kJ/mol
Refractive Index
1.469
Molar Refractivity
50.4±0.3 cm3
Polar Surface Area
52.6 Ų
Polarizability
20.0±0.5 10-24cm3
Surface Tension
37.4±3.0 dyne/cm
Molar Volume
180.8±3.0 cm3
Experimental Logp
2.435
xLogP3AA
2
Acd LogP
2.33
Acd LogD Ph55
2.17
Acd Bcf Ph55
26.32
Acd Koc Ph55
361.65
Acd LogD Ph74
2.17
Acd Bcf Ph74
26.32
Acd Koc Ph74
361.65
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
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
4
H Bond Donors
0
Freely Rotating Bonds
6
Rule of 5 Violations
0
Formal Charge
0
Complexity
184
Compound is Canonicalized
Yes

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