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Bronopol
CAS: 52-51-7 | C3H6BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-51-7
Molecular Formula:
C3H6BrNO4
Molecular Mass:
199.99 g/mol
Names and Synonyms:
Bronopol
1,3-Propanediol, 2-bromo-2-nitro-
2-Bromo-2-nitro-1,3-propanediol
Bronopol
2-Bromo-2-nitropropan-1,3-diol
Onyxide 500
Bronocot
2-Nitro-2-bromo-1,3-propanediol
Bronidiol
Myacide AS
Nalco 92RU093
Canguard 409
BNPK
N 25
N 25 (antimicrobial)
Myacide BT
Bactrinol 100
Bioban
Myacide Pharma BP
Ultra-Fresh SAB
NSC 141021
BNPD
Pyceze
BE 6
BE 6 (bactericide)
Topcide 2520
2-Bromo-2-nitropropane-1,3-diol
Bronotak
Acticide L 30
Myacide AS Plus
Bioban BP Plus
Protectol BN 98
Protectol BN 99
Preventol P 100
Bactronol
Busan 1144
Bactrinashak
Bioban BP 40
Bioban BP 10
Protectol BN
Identifiers:
SMILES:
O=[N+]([O-])C(Br)(CO)CO
InChI:
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
Key Properties
Melting Point
131.5 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.99 g/mol | CAS Common Chemistry |
| 199.988 g/mol | RDKit | |
| 198.948019772 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bronopol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Br)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVDKZNITIUWNER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.5 °C | CAS Common Chemistry |
| Name | Bronopol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.60000000000001 Ų | RDKit |
| LogP | -0.6611 | RDKit |
| Molar Refractivity | 32.82399999999999 | RDKit |
