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60076-09-7

60076-09-7

1-(Chloromethyl)-3-iodobenzene

Synonyms
  • 1-(Chloromethyl)-3-iodobenzene
  • 60076-09-7
  • 3-iodobenzyl chloride
  • Benzene,1-(chloromethyl)-3-iodo-
  • m-Iodobenzylchloride
Molecular Formula
C7H6ClI

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Molecular Formula
C7H6ClI
Iupac Name
1-(chloromethyl)-3-iodobenzene
Canonical Smiles
C1=CC(=CC(=C1)I)CCl
StdInChi
InChI=1S/C7H6ClI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
StdInChiKey
CWGGDQMRBOFYKS-UHFFFAOYSA-N
Molecular Weight
252.48
Exact Mass
251.92028
Average Mass
252.480 Da
Monoisotopic Mass
251.92028
Boiling Point
269.1±23.0 °C at 760 mmHg
Flash Point
116.5±22.6 °C
Density
1.8±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
48.7±3.0 kJ/mol
Refractive Index
1.620
Molar Refractivity
48.9±0.3 cm3
Polar Surface Area
0 Ų
Polarizability
19.4±0.5 10-24cm3
Surface Tension
43.8±3.0 dyne/cm
Molar Volume
139.2±3.0 cm3
Experimental Logp
2.257
Acd LogP
3.52
Acd LogD Ph55
3.32
Acd Bcf Ph55
194.77
Acd Koc Ph55
1515.14
Acd LogD Ph74
3.32
Acd Bcf Ph74
194.77
Acd Koc Ph74
1515.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
1
Heavy Atom Count
9
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
0
H Bond Donors
0
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
85
Compound is Canonicalized
Yes

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