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Molecule
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
Identifiers
CAS Registry Number
102-02-3
SMILES
N=C(N)NC(=N)Nc1ccccc1
InChI Key
CUQCMXFWIMOWRP-UHFFFAOYSA-N
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)
Names and Synonyms
- Phenylbiguanide Common Name
- Imidodicarbonimidic diamide, N-phenyl- Synonym
- Biguanide, 1-phenyl- Synonym
- N-Phenylimidodicarbonimidic diamide Synonym
- Phenylbiguanide Synonym
- 1-Phenylbiguanide Synonym
- N-Phenyl-N′-guanylguanidine Synonym
- N-Phenylbiguanide Synonym
- N1-Phenylbiguanide Synonym
- PBG Synonym
- 1-(Diaminomethylidene)-2-phenylguanidine Synonym
- 1-Carbamimidamido-N-phenylmethanimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.21 g/mol | CAS Common Chemistry |
| 177.211 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 |
| 0.5163 | RDKit | |
| Molar Refractivity | 52.84120000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.10144535199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N5.
