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Molecule
Bronopol
CAS: 52-51-7 · C3H6BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-51-7
- Molecular Formula
- C3H6BrNO4
- Molecular Mass
- 199.99 g/mol
Identifiers
CAS Registry Number
52-51-7
SMILES
O=[N+]([O-])C(Br)(CO)CO
InChI Key
LVDKZNITIUWNER-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
Names and Synonyms
- Bronopol Common Name
- 1,3-Propanediol, 2-bromo-2-nitro- Synonym
- 2-Bromo-2-nitro-1,3-propanediol Synonym
- Bronopol Synonym
- 2-Bromo-2-nitropropan-1,3-diol Synonym
- Onyxide 500 Synonym
- Bronocot Synonym
- 2-Nitro-2-bromo-1,3-propanediol Synonym
- Bronidiol Synonym
- Myacide AS Synonym
- Nalco 92RU093 Synonym
- Canguard 409 Synonym
- BNPK Synonym
- N 25 Synonym
- N 25 (antimicrobial) Synonym
- Myacide BT Synonym
- Bactrinol 100 Synonym
- Bioban Synonym
- Myacide Pharma BP Synonym
- Ultra-Fresh SAB Synonym
- NSC 141021 Synonym
- BNPD Synonym
- Pyceze Synonym
- BE 6 Synonym
- BE 6 (bactericide) Synonym
- Topcide 2520 Synonym
- 2-Bromo-2-nitropropane-1,3-diol Synonym
- Bronotak Synonym
- Acticide L 30 Synonym
- Myacide AS Plus Synonym
- Bioban BP Plus Synonym
- Protectol BN 98 Synonym
- Protectol BN 99 Synonym
- Preventol P 100 Synonym
- Bactronol Synonym
- Busan 1144 Synonym
- Bactrinashak Synonym
- Bioban BP 40 Synonym
- Bioban BP 10 Synonym
- Protectol BN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.99 g/mol | CAS Common Chemistry |
| 199.988 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 |
| 83.6 Ų | RDKit | |
| 78.76 Ų | chempirical lib | |
| LogP | -0.6611 | RDKit |
| Molar Refractivity | 32.82399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.948019772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 199.99 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
