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Molecule
Barban
CAS: 101-27-9 · C11H9Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-27-9
- Molecular Formula
- C11H9Cl2NO2
- Molecular Mass
- 258.10 g/mol
Identifiers
CAS Registry Number
101-27-9
SMILES
OC(=Nc1cccc(Cl)c1)OCC#CCCl
InChI Key
MCOQHIWZJUDQIC-UHFFFAOYSA-N
InChI
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
Names and Synonyms
- Barban Synonym
- Carbamic acid, N-(3-chlorophenyl)-, 4-chloro-2-butyn-1-yl ester Synonym
- Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester Synonym
- Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester Synonym
- S 847 Synonym
- Barban Synonym
- Barbane Synonym
- Carbyne Synonym
- CBN Synonym
- 4-Chloro-2-butynyl m-chlorocarbanilate Synonym
- A 980 Synonym
- 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate Synonym
- Carbyne (herbicide) Synonym
- 4-Chloro-2-butynyl 3-chlorocarbanilate Synonym
- 4-[N-(3-Chlorophenyl)carbamoyloxy]-1-chloro-2-butyne Synonym
- 4-Chloro-2-butyn-1-yl N-(3-chlorophenyl)carbamate Synonym
- NSC 29168 Synonym
- A 980 (herbicide) Synonym
- Barbanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.10 g/mol | CAS Common Chemistry |
| 258.1039999999999 g/mol | RDKit | |
| 258.104 g/mol | RDKit | |
| 258.098 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.403 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC#CCCl)NC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MCOQHIWZJUDQIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | Barban | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.144300000000001 | RDKit |
| 3.1443 | RDKit | |
| Molar Refractivity | 65.62380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 257.001033888 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.
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MW = 258.10 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
