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N-[(3-Bromophenyl)Methyl]Guanidine
CAS: 90151-50-1 | C8H10BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90151-50-1
Molecular Formula:
C8H10BrN3
Molecular Mass:
228.09 g/mol
Names and Synonyms:
N-[(3-Bromophenyl)Methyl]Guanidine
Guanidine, N-[(3-bromophenyl)methyl]-
Guanidine, (m-bromobenzyl)-
Guanidine, [(3-bromophenyl)methyl]-
N-[(3-Bromophenyl)methyl]guanidine
m-Bromobenzylguanidine
Identifiers:
SMILES:
N=C(N)NCc1cccc(Br)c1
InChI:
InChI=1S/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
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 | 228.09 g/mol | CAS Common Chemistry |
| 228.093 g/mol | RDKit | |
| 227.00580942 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)CNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NQAHHMUBLBQHKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(3-Bromophenyl)methyl]guanidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| LogP | 1.43217 | RDKit |
| Molar Refractivity | 52.89580000000001 | RDKit |
