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99-27-4

99-27-4

Dimethyl 5-aminoisophthalate

Synonyms
  • Dimethyl 5-aminoisophthalate
  • 99-27-4
  • Dimethyl 5-aminobenzene-1,3-dicarboxylate
  • 3,5-Dicarbomethoxyaniline
  • 5-Aminoisophthalic acid dimethyl ester
Molecular Formula
C10H11NO4

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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
C10H11NO4
Iupac Name
dimethyl 5-aminobenzene-1,3-dicarboxylate
Dtp Nci Cas Number
99-27-4
Canonical Smiles
COC(=O)C1=CC(=CC(=C1)N)C(=O)OC
StdInChi
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
StdInChiKey
DEKPYXUDJRABNK-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
209.20
Exact Mass
209.06880783
Average Mass
209.199 Da
Monoisotopic Mass
209.06880783
Boiling Point
366.6±22.0 °C at 760 mmHg
Experimental Boiling Point
366 °C
Experimental Melting Point
181 °C
Flash Point
191.0±18.7 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
61.3±3.0 kJ/mol
Refractive Index
1.558
Molar Refractivity
54.0±0.3 cm3
Polar Surface Area
78.6 Ų
Polarizability
21.4±0.5 10-24cm3
Surface Tension
48.8±3.0 dyne/cm
Molar Volume
167.5±3.0 cm3
Experimental Logp
0.032
xLogP3AA
0.9
Acd LogP
1.37
Acd LogD Ph55
1.51
Acd Bcf Ph55
8.33
Acd Koc Ph55
158.64
Acd LogD Ph74
1.51
Acd Bcf Ph74
8.33
Acd Koc Ph74
158.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Heavy Atom Count
15
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
5
H Bond Donors
2
Freely Rotating Bonds
4
Rule of 5 Violations
0
Formal Charge
0
Complexity
230
Compound is Canonicalized
Yes

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