2-bromo-2-nitropropane-1,3-diol

• ChemBase ID: 104151
• Molecular Formular: C3H6BrNO4
• Molecular Mass: 199.98804
• Monoisotopic Mass: 198.94801968
• SMILES: OCC(Br)(CO)[N+](=O)[O-]
• Canonical SMILES: OCC([N+](=O)[O-])(CO)Br
• InChI: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
• InChIKey: LVDKZNITIUWNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-nitropropane-1,3-diol
• IUPAC Traditional name: bronopol
• Synonyms: BNPD; BNPK; 2-Bromo-2-nitro-1,3-propanediol; 2-Bromo-2-nitro-1,3-propanediol; Bronopol; 2-Bromo-2-nitropropane-1,3-diol; Bronopol; 2-BROMO-2-NITRO-1,3-PROPANEDIOL; Bronopol; 溴硝醇; 2-溴-2-硝基-1,3-丙二醇; 2-溴-2-硝基-1,3-丙二醇; 溴硝醇; 2-溴-2-硝基丙烷-1,3-二醇

Database IDs

• CAS Number: 52-51-7
• EC Number: 200-143-0
• MDL Number: MFCD00007390
• Beilstein Number: 1705868
• Merck Index: 141447
• PubChem SID: 24868828; 24850626; 24848173; 162091489
• PubChem CID: 2450
• ATC CODE: QD01AE91
• Chemspider ID: 2356
• KEGG ID: D01577
• Unique Ingredient Identifier: 6PU1E16C9W
• Wikipedia Title: Bronopol

CALCULATED PROPERTIES

• Acid pKa: 12.552131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1857408
• LogD (pH = 7.4): -0.18574382
• Log P: -0.18574077
• Molar Refractivity: 31.6597 cm^3
• Polarizability: 12.810966 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white
• Melting Point: 120-122 °C; 124-129 °C; 130 °C; 130-133 °C(lit.); ca 122-132°C
• Boiling Point: 140 °C (decomposes)
• Flash Point: 167°C(332°F)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TY3385000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3241; UN3241
• German water hazard class: 2
• Hazard Class: 4.1
• Packing Group: 3; III
• Australian Hazchem: 1Y
• Risk Statements: 21/22-37/38-41-50; R:21/22-37/38-41-50/53
• Safety Statements: 26-36/37/39-61; S:26-60-61-37/39
• EU Classification: F1
• EU Hazard Identification Number: 4.1B
• Emergency Response Guidebook(ERG) Number: 133
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H335-H400; H318-H315-H400-H302-H312-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3241 4.1/PG 3

Product Information

• Purity: ≥98.0% (CHN); 98%; 98+%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: HOCH2C(Br)(NO2)CH2OH

DETAILS

MP Biomedicals - 02154887

(Bronopol) Crystalline

Sigma Aldrich - 134708

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 32053

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH