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150529-73-0

150529-73-0

Methyl 2-(3-bromophenyl)acetate

Synonyms
  • Methyl 2-(3-bromophenyl)acetate
  • 150529-73-0
  • Methyl 3-bromophenylacetate
  • (3-Bromophenyl)acetic acid methyl ester
  • 3-Bromophenylacetic acid methyl ester
Molecular Formula
C9H9BrO2

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Molecular Formula
C9H9BrO2
Iupac Name
methyl 2-(3-bromophenyl)acetate
Canonical Smiles
COC(=O)CC1=CC(=CC=C1)Br
StdInChi
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
StdInChiKey
ULSSGHADTSRELG-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
229.07
Exact Mass
227.97859
Average Mass
229.071 Da
Monoisotopic Mass
227.97859
Boiling Point
268.6±15.0 °C at 760 mmHg
Experimental Boiling Point
268.6 °C
Flash Point
116.3±20.4 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
50.7±3.0 kJ/mol
Refractive Index
1.543
Molar Refractivity
49.9±0.3 cm3
Polar Surface Area
26.3 Ų
Polarizability
19.8±0.5 10-24cm3
Surface Tension
40.2±3.0 dyne/cm
Molar Volume
158.4±3.0 cm3
Experimental Logp
2.568
Acd LogP
2.74
Acd LogD Ph55
2.96
Acd Bcf Ph55
104.86
Acd Koc Ph55
972.70
Acd LogD Ph74
2.96
Acd Bcf Ph74
104.86
Acd Koc Ph74
972.70
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
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
2
H Bond Donors
0
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
159
Compound is Canonicalized
Yes

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