1-(2-nitrophenyl)ethane-1,2-diol

• ChemBase ID: 149066
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1ccc(c(c1)C(CO)O)[N+](=O)[O-]
• Canonical SMILES: OCC(c1ccccc1[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2
• InChIKey: AYVFQXVSRJXIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)ethane-1,2-diol
• IUPAC Traditional name: 1-(2-nitrophenyl)ethane-1,2-diol
• Synonyms: 2-Nitrostyrene glycol; 1-(2-Nitrophenyl)-1,2-ethanediol; 1-(2-硝基苯基)-1,2-乙二醇

Database IDs

• CAS Number: 51673-59-7
• MDL Number: MFCD00010295
• PubChem SID: 162243234; 24856481
• PubChem CID: 555358

CALCULATED PROPERTIES

• Acid pKa: 13.186482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5155453
• LogD (pH = 7.4): 0.5155446
• Log P: 0.5155453
• Molar Refractivity: 46.1611 cm^3
• Polarizability: 17.191305 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4CH(OH)CH2OH

DETAILS

Sigma Aldrich - 274526

Packaging
1, 5 g in glass bottle