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21658-26-4

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Basic Information
CAS No.: 21658-26-4
Name: 4-nitrophenyl 4'-guanidinobenzoate
Article Data: 3
Molecular Structure:
Molecular Structure of 21658-26-4 (4-nitrophenyl 4'-guanidinobenzoate)
Formula: C14H12 N4 O4
Molecular Weight: 300.274
Synonyms: Benzoicacid, p-guanidino-, p-nitrophenyl ester (8CI); 4-Nitrophenyl4-guanidinobenzoate; 4'-Nitrophenyl 4-guanidinobenzoate; Nitrophenylp-guanidinobenzoate; p-Nitrophenyl p-guanidinobenzoate
Density: 1.44g/cm3
Melting Point: 228-231 °C
Boiling Point: 559.7°Cat760mmHg
Flash Point: 292.3°C
Safety: Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 134.02000
LogP: 3.51560
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Chemistry

Product Name: p-Nitrophenyl-p'-guanidinobenzoate (CAS NO.21658-26-4)


Molecular Formula: C14H12N4O4
Molecular Weight: 300.30g/mol
Mol File: 21658-26-4.mol
Boiling point: 559.7 °C at 760 mmHg
Flash Point: 292.3 °C
Density: 1.44 g/cm3
Surface Tension: 64.1 dyne/cm
Enthalpy of Vaporization: 84.21 kJ/mol
Vapour Pressure: 1.47E-12 mmHg at 25°C
XLogP3-AA: 1.6
H-Bond Donor: 2
H-Bond Acceptor: 7
Structure Descriptors of p-Nitrophenyl-p'-guanidinobenzoate (CAS NO.21658-26-4):
  IUPAC Name: (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate
  Canonical SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N
  InChI: InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) 
  InChIKey: CFOQGBUQTOGYKI-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 100 µg/plate

     MUREAV    Mutation Research. 67 (1979),81.
2.    

mma-sat 100 µg/plate

     MUREAV    Mutation Research. 67 (1979),81.
3.    

ipr-mus LD50:180 mg/kg

     BIREBV    Biology of Reproduction. 20 (1979),1045.

Safety Profile

Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 p-Nitrophenyl-p'-guanidinobenzoate ,its CAS NO. is 21658-26-4,the synonyms is 4-Nitrophenyl 4-guanidinobenzoate ; BRN 2819493 ; NPGB ; Nitrophenyl p-guanidinobenzoate ; p-Guanidinobenzoic acid p-nitrophenyl ester ; Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-nitrophenyl ester (9CI) ; Benzoic acid, p-guanidino-, p-nitrophenyl ester .