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1878-69-9

1878-69-9

3-Iodophenylacetic acid

Synonyms
  • 3-Iodophenylacetic acid
  • 1878-69-9
  • 2-(3-Iodophenyl)acetic acid
  • (3-Iodophenyl)acetic acid
  • Benzeneacetic acid, 3-iodo-
Molecular Formula
C8H7IO2

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Molecular Formula
C8H7IO2
Iupac Name
2-(3-iodophenyl)acetic acid
Canonical Smiles
C1=CC(=CC(=C1)I)CC(=O)O
StdInChi
InChI=1S/C8H7IO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
StdInChiKey
MRSWWBAFGGGWRH-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
262.04
Exact Mass
261.94908
Average Mass
262.044 Da
Monoisotopic Mass
261.94908
Boiling Point
347.2±25.0 °C at 760 mmHg
Experimental Boiling Point
347.2 °C
Experimental Melting Point
131 °C
Flash Point
163.8±23.2 °C
Density
1.9±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
62.4±3.0 kJ/mol
Refractive Index
1.643
Molar Refractivity
50.3±0.3 cm3
Polar Surface Area
37.3 Ų
Polarizability
19.9±0.5 10-24cm3
Surface Tension
56.7±3.0 dyne/cm
Molar Volume
138.9±3.0 cm3
Experimental Logp
1.432
Acd LogP
2.54
Acd LogD Ph55
1.26
Acd Bcf Ph55
2.51
Acd Koc Ph55
27.39
Acd LogD Ph74
-0.50
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
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
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
147
Compound is Canonicalized
Yes

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