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16060-65-4

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Basic Information
CAS No.: 16060-65-4
Name: 4-guanidinobenzoate
Article Data: 8
Molecular Structure:
Molecular Structure of 16060-65-4 (4-guanidinobenzoate)
Formula: C8H9 N3 O2
Molecular Weight: 179.178
Synonyms: Benzoicacid, p-guanidino- (6CI,7CI,8CI); 4-Guanidinobenzoic acid; p-Guanidinobenzoicacid
Density: 1.42
Melting Point: 260-270 oC
Boiling Point: 361.3±44.0 °C(Predicted)
PSA: 99.20000
LogP: 1.56320
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Chemistry

Molecular Structure of 4-Guanidinobenzoic acid (CAS No.16060-65-4):
 
Molecular Formula: C8H9N3O2
Molecular Weight: 179.17596
CAS No: 16060-65-4
XLogP3: 0.6
Topological Polar Surface Area: 102
Heavy Atom Count: 13
Formal Charge: 0
Complexity: 215
H bond acceptors: 5
H bond donors: 5
Freely Rotating Bonds: 2
Polar Surface Area: 45.14 Å2
Index of Refraction: 1.643
Molar Refractivity: 45.44 cm3
Molar Volume: 125.6 cm3
Surface Tension: 62.8 dyne/cm
Density: 1.42 g/cm3
Flash Point: 218.9 °C
Enthalpy of Vaporization: 73.27 kJ/mol
Boiling Point: 438.4 °C at 760 mmHg
Vapour Pressure: 1.85E-08 mmHg at 25°C
IUPAC Name: 4-(Diaminomethylideneamino)benzoic acid
Canonical SMILES: C1=CC(=CC=C1C(=O)O)N=C(N)N
InChI: InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N

Specification

   4-Guanidinobenzoic acid (CAS No.16060-65-4), it also can be called 4-[(Aminoiminomethyl)amino]benzoic acid .