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2486-80-8

2486-80-8

4-Amino-2-methoxybenzoic acid

Synonyms
  • 4-Amino-2-methoxybenzoic acid
  • 2486-80-8
  • 4-Amino-o-anisic acid
  • 4-amino-2-methoxybenzenecarboxylic acid
  • 2-methoxy-4-amino-benzoic acid
Molecular Formula
C8H9NO3

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Molecular Formula
C8H9NO3
Iupac Name
4-amino-2-methoxybenzoic acid
Dtp Nci Cas Number
2486-80-8
Canonical Smiles
COC1=C(C=CC(=C1)N)C(=O)O
StdInChi
InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
StdInChiKey
OLJXRTRRJSMURJ-UHFFFAOYSA-N
Molecular Weight
167.16
Exact Mass
167.058243149
Average Mass
167.162 Da
Monoisotopic Mass
167.058243149
Boiling Point
365.9±27.0 °C at 760 mmHg
Experimental Melting Point
149-158 °C
Flash Point
175.1±23.7 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
64.6±3.0 kJ/mol
Refractive Index
1.604
Molar Refractivity
44.1±0.3 cm3
Polar Surface Area
72.6 Ų
Polarizability
17.5±0.5 10-24cm3
Surface Tension
56.7±3.0 dyne/cm
Molar Volume
128.2±3.0 cm3
Experimental Logp
0.097
Acd LogP
0.41
Acd LogD Ph55
-0.12
Acd Bcf Ph55
1.00
Acd Koc Ph55
8.78
Acd LogD Ph74
-1.83
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
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
4
H Bond Donors
3
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
172
Compound is Canonicalized
Yes

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