1-(4-nitrophenyl)propane-1,2,3-triol

• ChemBase ID: 79987
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: OC(c1ccc(cc1)[N+](=O)[O-])C(O)CO
• Canonical SMILES: OCC(C(c1ccc(cc1)[N+](=O)[O-])O)O
• InChI: InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2
• InChIKey: IUZVZBIQZKBWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)propane-1,2,3-triol
• IUPAC Traditional name: 1-(4-nitrophenyl)propane-1,2,3-triol
• Synonyms: PNPG; 1-(4-Nitrophenyl)glycerol; 4-(2,3-Dihydroxypropoxy)nitrobenzene; 1-(4-Nitrophenyl)propane-1,2,3-triol; α-p-Nitrophenylglycerol; 1-(4-Nitrophenyl)-1,2,3-propanetriol; 1-(4-Nitrophenyl)glycerol; α-对硝基苯基甘油; 1-(4-硝基苯基)-1,2,3-丙三醇; 1-(对硝基苯)甘油; 1-(4-硝基苯基)甘油

Database IDs

• CAS Number: 2207-68-3
• EC Number: 218-624-9
• MDL Number: MFCD00017037
• Beilstein Number: 7376091
• PubChem SID: 162044750; 24862156; 24897465
• PubChem CID: 102764

CALCULATED PROPERTIES

• Acid pKa: 12.9317465
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.114789665
• LogD (pH = 7.4): -0.114790924
• Log P: -0.11478964
• Molar Refractivity: 51.1194 cm^3
• Polarizability: 19.69637 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white crystalline
• Melting Point: 93-101°C; 95-97°C; 98-101 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 99%
• Quality Level: PREMIUM
• Linear Formula: O2NC6H4CH(OH)CH(OH)CH2OH

DETAILS

Sigma Aldrich - N1143

Application
Useful additive for controlling swarming of Proteus bacteria on culture media.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 360309

Packaging
50 mg in glass bottle