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39891-13-9

39891-13-9

2-(6-Chloropyridin-3-yl)acetic acid

Synonyms
  • 39891-13-9
  • 2-(6-chloropyridin-3-yl)acetic acid
  • 2-chloropyridine-5-acetic acid
  • (6-Chloro-pyridin-3-yl)-acetic acid
  • 6-chloro-3-pyridineacetic acid
Molecular Formula
C7H6ClNO2

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C7H6ClNO2
Iupac Name
2-(6-chloropyridin-3-yl)acetic acid
Canonical Smiles
C1=CC(=NC=C1CC(=O)O)Cl
StdInChi
InChI=1S/C7H6ClNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
StdInChiKey
XWVPSJPQWOVRHJ-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
171.58
Exact Mass
171.0087061
Average Mass
171.581 Da
Monoisotopic Mass
171.0087061
Boiling Point
336.6±27.0 °C at 760 mmHg
Experimental Boiling Point
336.6 °C
Experimental Melting Point
172-176 °C
Flash Point
157.4±23.7 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
61.2±3.0 kJ/mol
Refractive Index
1.575
Molar Refractivity
40.4±0.3 cm3
Polar Surface Area
50.2 Ų
Polarizability
16.0±0.5 10-24cm3
Surface Tension
57.2±3.0 dyne/cm
Molar Volume
122.1±3.0 cm3
Experimental Logp
-0.082
xLogP3AA
1.3
Acd LogP
0.68
Acd LogD Ph55
-0.37
Acd Bcf Ph55
1.00
Acd Koc Ph55
3.04
Acd LogD Ph74
-2.10
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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
3
H Bond Donors
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
151
Compound is Canonicalized
Yes

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