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620-20-2

620-20-2

3-Chlorobenzyl chloride

Synonyms
  • 3-Chlorobenzyl chloride
  • 620-20-2
  • 1-Chloro-3-(chloromethyl)benzene
  • alpha,3-Dichlorotoluene
  • Benzene, 1-chloro-3-(chloromethyl)-
Molecular Formula
C7H6Cl2

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Molecular Formula
C7H6Cl2
Iupac Name
1-chloro-3-(chloromethyl)benzene
Dtp Nci Cas Number
620-20-2
Canonical Smiles
C1=CC(=CC(=C1)Cl)CCl
StdInChi
InChI=1S/C7H6Cl2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
StdInChiKey
DDGRAFHHXYIQQR-UHFFFAOYSA-N
Appearance
Colorless Liqiud
Molecular Weight
161.03
Exact Mass
159.9846556
Average Mass
161.029 Da
Monoisotopic Mass
159.9846556
Boiling Point
213.7±15.0 °C at 760 mmHg
Experimental Boiling Point
215-216 °C
Flash Point
98.9±0.0 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization
43.2±3.0 kJ/mol
Refractive Index
1.547
Molar Refractivity
40.9±0.3 cm3
Polar Surface Area
0 Ų
Polarizability
16.2±0.5 10-24cm3
Surface Tension
37.0±3.0 dyne/cm
Molar Volume
129.1±3.0 cm3
Experimental Logp
1.811
Acd LogP
3.08
Acd LogD Ph55
3.19
Acd Bcf Ph55
156.97
Acd Koc Ph55
1298.28
Acd LogD Ph74
3.19
Acd Bcf Ph74
156.97
Acd Koc Ph74
1298.28
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
83
Compound is Canonicalized
Yes

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