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5-Chloro-2-Methyl-6-Benzoxazolamine
CAS: 323579-00-6 | C8H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 323579-00-6
- Molecular Formula
- C8H7ClN2O
- Molecular Mass
- 182.61 g/mol
Identifiers
CAS Registry Number
323579-00-6
SMILES
Cc1nc2cc(Cl)c(N)cc2o1
InChI Key
VZICVFYCZDSEFK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2O/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,10H2,1H3
Names and Synonyms
- 5-Chloro-2-Methyl-6-Benzoxazolamine Systematic Name
- 6-Benzoxazolamine, 5-chloro-2-methyl- Synonym
- 5-Chloro-2-methyl-6-benzoxazolamine Synonym
- 6-Amino-5-chloro-2-methylbenzoxazole Synonym
- 2-Methyl-5-chloro-6-benzoxazolamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.61 g/mol | CAS Common Chemistry |
| 182.60999999999996 g/mol | RDKit | |
| 182.607 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=2N=C(OC2C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClN2O/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZICVFYCZDSEFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-methyl-6-benzoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| 47.61 Ų | chempirical lib | |
| LogP | 2.3718200000000005 | RDKit |
| 2.3718 | RDKit | |
| Molar Refractivity | 48.168400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 182.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
