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59-49-4

59-49-4

2-Benzoxazolinone

Synonyms
  • 2-BENZOXAZOLINONE
  • 59-49-4
  • Benzoxazolinone
  • Benzoxazolone
  • 2(3H)-Benzoxazolone
Molecular Formula
C7H5NO2

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Identifying information of the product such as name, CAS number, structure or description

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

Molecular Formula
C7H5NO2
Iupac Name
3H-1,3-benzoxazol-2-one
Dtp Nci Cas Number
59-49-4
Canonical Smiles
C1=CC=C2C(=C1)NC(=O)O2
StdInChi
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
StdInChiKey
ASSKVPFEZFQQNQ-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
135.12
Exact Mass
135.032028402
Average Mass
135.120 Da
Monoisotopic Mass
135.032028402
Experimental Boiling Point
299 °C
Experimental Melting Point
139 °C
Density
1.3±0.1 g/cm3
Refractive Index
1.586
Molar Refractivity
34.3±0.3 cm3
Polar Surface Area
38.3 Ų
Polarizability
13.6±0.5 10-24cm3
Surface Tension
46.2±3.0 dyne/cm
Molar Volume
102.1±3.0 cm3
Experimental Logp
0.737
Acd LogP
1.16
Acd LogD Ph55
1.61
Acd Bcf Ph55
9.77
Acd Koc Ph55
177.90
Acd LogD Ph74
1.60
Acd Bcf Ph74
9.69
Acd Koc Ph74
176.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Heavy Atom Count
10
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
158
Compound is Canonicalized
Yes

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