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1539-06-6

1539-06-6

4-Acetamido-3-nitrobenzoic acid

Synonyms
  • 4-Acetamido-3-nitrobenzoic acid
  • 1539-06-6
  • 4-(Acetylamino)-3-nitrobenzoic acid
  • BENZOIC ACID, 4-(ACETYLAMINO)-3-NITRO-
  • UNII-9W2250FZKC
Molecular Formula
C9H8N2O5

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

Molecular Formula
C9H8N2O5
Iupac Name
4-acetamido-3-nitrobenzoic acid
Dtp Nci Cas Number
1539-06-6
Canonical Smiles
CC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
StdInChi
InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
StdInChiKey
BRQIMWBIZLRLSV-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
224.17
Exact Mass
224.04332136
Average Mass
224.170 Da
Monoisotopic Mass
224.04332136
Boiling Point
497.4±40.0 °C at 760 mmHg
Experimental Boiling Point
497.4 °C
Experimental Melting Point
223-228 °C
Flash Point
254.6±27.3 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization
80.6±3.0 kJ/mol
Refractive Index
1.657
Molar Refractivity
54.0±0.3 cm3
Polar Surface Area
112 Ų
Polarizability
21.4±0.5 10-24cm3
Surface Tension
72.5±3.0 dyne/cm
Molar Volume
146.9±3.0 cm3
Experimental Logp
1.003
Acd LogP
1.43
Acd LogD Ph55
-0.42
Acd Bcf Ph55
1.00
Acd Koc Ph55
1.84
Acd LogD Ph74
-1.56
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Heavy Atom Count
16
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
7
H Bond Donors
2
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
312
Compound is Canonicalized
Yes

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