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766-80-3

766-80-3

1-(Bromomethyl)-3-chlorobenzene

Synonyms
  • 3-Chlorobenzyl bromide
  • 766-80-3
  • 1-(Bromomethyl)-3-chlorobenzene
  • alpha-Bromo-3-chlorotoluene
  • 3-chlorobenzylbromide
Molecular Formula
C7H6BrCl

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Molecular Formula
C7H6BrCl
Iupac Name
1-(bromomethyl)-3-chlorobenzene
Dtp Nci Cas Number
766-80-3
Canonical Smiles
C1=CC(=CC(=C1)Cl)CBr
StdInChi
InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
StdInChiKey
LZIYAIRGDHSVED-UHFFFAOYSA-N
Appearance
Yellow liquid
Molecular Weight
205.48
Exact Mass
203.93414
Average Mass
205.480 Da
Monoisotopic Mass
203.93414
Boiling Point
237.8±0.0 °C at 760 mmHg
Experimental Boiling Point
108-110 deg C / 10 mm (262.4945-265.2312 °C / 760 mmHg)
Flash Point
103.6±10.5 °C
Density
1.6±0.1 g/cm3
Vapour Pressure
0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization
45.5±3.0 kJ/mol
Refractive Index
1.584
Molar Refractivity
43.8±0.3 cm3
Polar Surface Area
0 Ų
Polarizability
17.4±0.5 10-24cm3
Surface Tension
41.5±3.0 dyne/cm
Molar Volume
130.9±3.0 cm3
Experimental Logp
2.149
Acd LogP
3.51
Acd LogD Ph55
3.46
Acd Bcf Ph55
250.97
Acd Koc Ph55
1816.58
Acd LogD Ph74
3.46
Acd Bcf Ph74
250.97
Acd Koc Ph74
1816.58
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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