2-nitrophenol

• ChemBase ID: 73467
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: Oc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1O
• InChI: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
• InChIKey: IQUPABOKLQSFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenol
• IUPAC Traditional name: o-nitrophenol; ortho-nitrophenol
• Synonyms: 2-Nitrophenol; 2-Hydroxynitrobenzene; 2-Nitrophenol; 2-Nitrophenol; o-NITROPHENOL; 2-硝基苯酚

Database IDs

• CAS Number: 88-75-5
• EC Number: 201-857-5
• MDL Number: MFCD00011688
• Beilstein Number: 775403
• Merck Index: 146620
• PubChem SID: 24862096; 24897541; 24872081; 162038387; 24860227
• PubChem CID: 6947

CALCULATED PROPERTIES

• Acid pKa: 6.6298647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5788876
• LogD (pH = 7.4): 0.7938436
• Log P: 1.6096647
• Molar Refractivity: 34.3594 cm^3
• Polarizability: 12.861132 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C; 44 - 45 °C; 44-48°C
• Boiling Point: 214 - 217 °C at 1013 hPa; 214-216°C
• Flash Point: 102 °C; 108 °C (closed cup); 108°C(226°F); 215.6 °F
• Auto Ignition Point: 550 °C
• Density: 1.26; 1.447 g/cm^3 at 20 °C
• Vapor Pressure: .119 hPa at 25 °C; 1 mmHg ( 49.3 °C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Light Sensitive
• RTECS: SM2100000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1663; UN1663
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-33-52/53; 22-36/37/38-52/53; R:22
• Safety Statements: 26-36; 28-36/37-61; S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H373-H302-H402-H412
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P273-P302+P352
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1663 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; ≥99% (HPLC); 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 5000 mg
• Ignition Residue: ≤0.01% (as SO4)
• Linear Formula: O2NC6H4OH

DETAILS

MP Biomedicals - 02155892

(2-Nitrophenol)

Sigma Aldrich - N19702

Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle

Sigma Aldrich - 33444

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 35966

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

REFERENCES

• Acid-base indicator: approx. pH 5.0 - 6.2.