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3284-79-5

3284-79-5

3-(4-Chlorophenoxy)propanoic acid

Synonyms
  • 3-(4-Chlorophenoxy)propanoic acid
  • 3284-79-5
  • 3-(4-Chlorophenoxy)propionic acid
  • 3-(p-Chlorophenoxy)propionic acid
  • 3-(4-Chloro-phenoxy)-propionic acid
Molecular Formula
C9H9ClO3

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Molecular Formula
C9H9ClO3
Iupac Name
3-(4-chlorophenoxy)propanoic acid
Dtp Nci Cas Number
3284-79-5
Canonical Smiles
C1=CC(=CC=C1OCCC(=O)O)Cl
StdInChi
InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
StdInChiKey
OWHJDUCBLVMRBJ-UHFFFAOYSA-N
Molecular Weight
200.62
Exact Mass
200.0240218
Average Mass
200.619 Da
Monoisotopic Mass
200.0240218
Boiling Point
308.3±17.0 °C at 760 mmHg
Experimental Melting Point
135-136 °C
Flash Point
140.2±20.9 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
58.0±3.0 kJ/mol
Refractive Index
1.549
Molar Refractivity
48.7±0.3 cm3
Polar Surface Area
46.5 Ų
Polarizability
19.3±0.5 10-24cm3
Surface Tension
47.2±3.0 dyne/cm
Molar Volume
153.0±3.0 cm3
Experimental Logp
1.173
xLogP3AA
2
Acd LogP
2.32
Acd LogD Ph55
0.90
Acd Bcf Ph55
1.34
Acd Koc Ph55
17.68
Acd LogD Ph74
-0.87
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
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
1
Freely Rotating Bonds
4
Rule of 5 Violations
0
Formal Charge
0
Complexity
164
Compound is Canonicalized
Yes

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