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2426-87-1

2426-87-1

4-Benzyloxy-3-methoxybenzaldehyde

Synonyms
  • 4-Benzyloxy-3-methoxybenzaldehyde
  • 2426-87-1
  • 4-(Benzyloxy)-3-methoxybenzaldehyde
  • Benzylvanillin
  • O-Benzylvanillin
Molecular Formula
C15H14O3

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

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Molecular Formula
C15H14O3
Iupac Name
3-methoxy-4-phenylmethoxybenzaldehyde
Dtp Nci Cas Number
2426-87-1
Canonical Smiles
COC1=C(C=CC(=C1)C=O)OCC2=CC=CC=C2
StdInChi
InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
StdInChiKey
JSHLOPGSDZTEGQ-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
242.27
Exact Mass
242.094294304
Average Mass
242.270 Da
Monoisotopic Mass
242.094294304
Boiling Point
393.1±27.0 °C at 760 mmHg
Experimental Boiling Point
213-215 deg C / 3.5 mm (451.1034-453.9963 °C / 760 mmHg)
Experimental Melting Point
63 °C
Flash Point
183.1±10.1 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
64.3±3.0 kJ/mol
Refractive Index
1.590
Molar Refractivity
70.8±0.3 cm3
Polar Surface Area
35.5 Ų
Polarizability
28.1±0.5 10-24cm3
Surface Tension
43.2±3.0 dyne/cm
Molar Volume
209.8±3.0 cm3
Experimental Logp
3.1401
xLogP3AA
2.8
Acd LogP
3.27
Acd LogD Ph55
3.18
Acd Bcf Ph55
155.05
Acd Koc Ph55
1286.92
Acd LogD Ph74
3.18
Acd Bcf Ph74
155.05
Acd Koc Ph74
1286.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Heavy Atom Count
18
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
5
Rule of 5 Violations
0
Formal Charge
0
Complexity
248
Compound is Canonicalized
Yes

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