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5392-10-9

5392-10-9

2-Bromo-4,5-dimethoxybenzaldehyde

Synonyms
  • 6-Bromoveratraldehyde
  • 2-Bromo-4,5-dimethoxybenzaldehyde
  • 5392-10-9
  • 6-Bromo-3,4-dimethoxybenzaldehyde
  • Benzaldehyde, 2-bromo-4,5-dimethoxy-
Molecular Formula
C9H9BrO3

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Molecular Formula
C9H9BrO3
Iupac Name
2-bromo-4,5-dimethoxybenzaldehyde
Dtp Nci Cas Number
5392-10-9
Canonical Smiles
COC1=C(C=C(C(=C1)C=O)Br)OC
StdInChi
InChI=1S/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
StdInChiKey
UQQROBHFUDBOOK-UHFFFAOYSA-N
Appearance
Off-White Powder
Molecular Weight
245.07
Exact Mass
243.97351
Average Mass
245.070 Da
Monoisotopic Mass
243.97351
Boiling Point
316.1±37.0 °C at 760 mmHg
Experimental Melting Point
148 °C
Flash Point
145.0±26.5 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
55.7±3.0 kJ/mol
Refractive Index
1.568
Molar Refractivity
54.1±0.3 cm3
Polar Surface Area
35.5 Ų
Polarizability
21.4±0.5 10-24cm3
Surface Tension
40.2±3.0 dyne/cm
Molar Volume
165.3±3.0 cm3
Experimental Logp
2.305
xLogP3AA
2
Acd LogP
2.80
Acd LogD Ph55
2.14
Acd Bcf Ph55
24.92
Acd Koc Ph55
347.73
Acd LogD Ph74
2.14
Acd Bcf Ph74
24.92
Acd Koc Ph74
347.73
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
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
3
H Bond Donors
0
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
174
Compound is Canonicalized
Yes

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