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Molecule
N-[(3-Bromophenyl)Methyl]Guanidine
CAS: 90151-50-1 · C8H10BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90151-50-1
- Molecular Formula
- C8H10BrN3
- Molecular Mass
- 228.09 g/mol
Identifiers
CAS Registry Number
90151-50-1
SMILES
N=C(N)NCc1cccc(Br)c1
InChI Key
NQAHHMUBLBQHKO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
Names and Synonyms
- N-[(3-Bromophenyl)Methyl]Guanidine Common Name
- Guanidine, N-[(3-bromophenyl)methyl]- Synonym
- Guanidine, (m-bromobenzyl)- Synonym
- Guanidine, [(3-bromophenyl)methyl]- Synonym
- N-[(3-Bromophenyl)methyl]guanidine Synonym
- m-Bromobenzylguanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.09 g/mol | CAS Common Chemistry |
| 228.093 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 |
| 61.9 Ų | RDKit | |
| LogP | 1.43217 | RDKit |
| 1.4322 | RDKit | |
| 1.43 | chempirical lib | |
| Molar Refractivity | 52.89580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 227.00580942 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 228.09 g/mol. Edit any field — others recompute live.
