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7652-29-1

7652-29-1

6-Chloro-2H-1,4-benzoxazin-3(4H)-one

Synonyms
  • 7652-29-1
  • 6-Chloro-2H-1,4-benzoxazin-3(4H)-one
  • 6-chloro-2h-benzo[b][1,4]oxazin-3(4h)-one
  • 6-chloro-2,4-dihydro-1,4-benzoxazin-3-one
  • 6-chloro-4H-1,4-benzoxazin-3-one
Molecular Formula
C8H6ClNO2

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

Molecular Formula
C8H6ClNO2
Iupac Name
6-chloro-4H-1,4-benzoxazin-3-one
Dtp Nci Cas Number
7652-29-1
Canonical Smiles
C1C(=O)NC2=C(O1)C=CC(=C2)Cl
StdInChi
InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
StdInChiKey
OBPIPKQQNRACHV-UHFFFAOYSA-N
Molecular Weight
183.59
Exact Mass
183.0087061
Average Mass
183.592 Da
Monoisotopic Mass
183.0087061
Boiling Point
363.0±42.0 °C at 760 mmHg
Experimental Melting Point
215-219 °C
Flash Point
173.3±27.9 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
60.9±3.0 kJ/mol
Refractive Index
1.579
Molar Refractivity
43.8±0.3 cm3
Polar Surface Area
38.3 Ų
Polarizability
17.4±0.5 10-24cm3
Surface Tension
46.1±3.0 dyne/cm
Molar Volume
131.8±3.0 cm3
Experimental Logp
0.674
xLogP3AA
1.5
Acd LogP
1.59
Acd LogD Ph55
2.11
Acd Bcf Ph55
23.54
Acd Koc Ph55
333.87
Acd LogD Ph74
2.11
Acd Bcf Ph74
23.54
Acd Koc Ph74
333.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Heavy Atom Count
12
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
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
198
Compound is Canonicalized
Yes

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