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Phenylbiguanide
CAS: 102-02-3 | C8H11N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-02-3
Molecular Formula:
C8H11N5
Molecular Mass:
177.21 g/mol
Names and Synonyms:
Phenylbiguanide
Imidodicarbonimidic diamide, N-phenyl-
Biguanide, 1-phenyl-
N-Phenylimidodicarbonimidic diamide
Phenylbiguanide
1-Phenylbiguanide
N-Phenyl-N′-guanylguanidine
N-Phenylbiguanide
N1-Phenylbiguanide
PBG
1-(Diaminomethylidene)-2-phenylguanidine
1-Carbamimidamido-N-phenylmethanimidamide
Identifiers:
SMILES:
N=C(N)NC(=N)Nc1ccccc1
InChI:
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
Key Properties
Melting Point
143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.21 g/mol | CAS Common Chemistry |
| 177.211 g/mol | RDKit | |
| 177.10144535199998 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NC(=N)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CUQCMXFWIMOWRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Phenylbiguanide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.78 Ų | RDKit |
| LogP | 0.5163399999999999 | RDKit |
| Molar Refractivity | 52.84120000000001 | RDKit |
