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Molecule
Benzoic Acid, 3-(Aminomethyl)-, Hydrochloride (1:1)
CAS: 876-03-9 · C8H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876-03-9
- Molecular Formula
- C8H10ClNO2
- Molecular Mass
- 187.63 g/mol
Identifiers
CAS Registry Number
876-03-9
SMILES
Cl.NCc1cccc(C(=O)O)c1
InChI Key
SJCCOASSOPUHEN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
Names and Synonyms
- Benzoic Acid, 3-(Aminomethyl)-, Hydrochloride (1:1) Systematic Name
- Benzoic acid, 3-(aminomethyl)-, hydrochloride (1:1) Synonym
- m-Toluic acid, α-amino-, hydrochloride Synonym
- Benzoic acid, 3-(aminomethyl)-, hydrochloride Synonym
- 3-(aminomethyl)benzoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.63 g/mol | CAS Common Chemistry |
| 187.62599999999998 g/mol | RDKit | |
| 187.626 g/mol | RDKit | |
| 187.623 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SJCCOASSOPUHEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-(aminomethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.2653 | RDKit |
| Molar Refractivity | 48.540700000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.04000624 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
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40
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 = 187.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO2.
