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Molecule
4-Tert-Butylbenzohydrazide
CAS: 43100-38-5 · C11H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43100-38-5
- Molecular Formula
- C11H16N2O
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
43100-38-5
SMILES
CC(C)(C)c1ccc(C(=O)NN)cc1
InChI Key
XYUFQWDLRLHUPB-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O/c1-11(2,3)9-6-4-8(5-7-9)10(14)13-12/h4-7H,12H2,1-3H3,(H,13,14)
Names and Synonyms
- 4-Tert-Butylbenzohydrazide Synonym
- Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide Synonym
- Benzoic acid, p-tert-butyl-, hydrazide Synonym
- 4-tert-Butylbenzoic acid hydrazide Synonym
- p-tert-Butylbenzoic acid hydrazide Synonym
- (p-tert-Butylbenzoyl)hydrazine Synonym
- 4-tert-Butylbenzoylhydrazine Synonym
- 4-tert-Butylbenzhydrazide Synonym
- 4-tert-Butylbenzoyl hydrazide Synonym
- 4-(1,1-Dimethylethyl)benzoic acid hydrazide Synonym
- 4-tert-Butylbenzohydrazide Synonym
- 4-tert-Butylbenzoic hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.262 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O/c1-11(2,3)9-6-4-8(5-7-9)10(14)13-12/h4-7H,12H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XYUFQWDLRLHUPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 4-tert-Butylbenzohydrazide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 1.5876000000000001 | RDKit |
| 1.5876 | RDKit | |
| Molar Refractivity | 56.79560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O.
