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43192-31-0

43192-31-0

2-Bromo-4-methoxybenzaldehyde

Synonyms
  • 2-Bromo-4-methoxybenzaldehyde
  • 43192-31-0
  • Benzaldehyde, 2-bromo-4-methoxy-
  • MFCD09788636
  • BENZALDEHYDE,2-BROMO-4-METHOXY-
Molecular Formula
C8H7BrO2

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Molecular Formula
C8H7BrO2
Iupac Name
2-bromo-4-methoxybenzaldehyde
Canonical Smiles
COC1=CC(=C(C=C1)C=O)Br
StdInChi
InChI=1S/C8H7BrO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
StdInChiKey
ODISAUHBLBVQKC-UHFFFAOYSA-N
Appearance
white powder
Molecular Weight
215.04
Exact Mass
213.96294
Average Mass
215.044 Da
Monoisotopic Mass
213.96294
Boiling Point
283.9±20.0 °C at 760 mmHg
Experimental Boiling Point
283.9 °C
Experimental Melting Point
75-77 °C
Flash Point
125.5±21.8 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
52.3±3.0 kJ/mol
Refractive Index
1.585
Molar Refractivity
47.4±0.3 cm3
Polar Surface Area
26.3 Ų
Polarizability
18.8±0.5 10-24cm3
Surface Tension
41.9±3.0 dyne/cm
Molar Volume
141.3±3.0 cm3
Experimental Logp
1.423
xLogP3AA
2
Acd LogP
2.63
Acd LogD Ph55
2.50
Acd Bcf Ph55
47.09
Acd Koc Ph55
548.42
Acd LogD Ph74
2.50
Acd Bcf Ph74
47.09
Acd Koc Ph74
548.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Heavy Atom Count
11
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
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
138
Compound is Canonicalized
Yes

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