3-nitrophenol

• ChemBase ID: 70129
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(cc(ccc1)[N+](=O)[O-])O
• Canonical SMILES: Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
• InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrophenol
• IUPAC Traditional name: 3-nitro-phenol; m-nitrofenol
• Synonyms: 3-Hydroxynitrobenzene; 3-Nitrophenol; 3-Nitrophenol; m-NITROPHENOL; 3-Nitrophenol; 3-硝基苯酚

Database IDs

• CAS Number: 554-84-7
• EC Number: 209-073-5
• MDL Number: MFCD00007240
• Beilstein Number: 1907946
• Merck Index: 146619
• PubChem SID: 24860228; 162035854; 24886583; 24861183; 24850022
• PubChem CID: 11137

CALCULATED PROPERTIES

• Acid pKa: 7.8915005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6079184
• LogD (pH = 7.4): 1.4893279
• Log P: 1.6096647
• Molar Refractivity: 34.3594 cm^3
• Polarizability: 12.858545 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-97 °C; 93-98°C; 96-98 °C(lit.); 96-98°C
• Boiling Point: 194 °C/70 mmHg(lit.); 194°C/70mm; 194°C/70mm
• Flash Point: >100°C(212°F)
• Density: 1.490
• Vapor Pressure: 0.75 mm Hg at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: SM1925000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1663; UN1663
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 21/22-33-37/38-41; 22-38-41; R:22-36-58
• Safety Statements: 26-36/37; 26-36/37/39-60; S:26-36/37/39-61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H318-H315-H373-H302-H312-H335
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 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); 95+%; 98%; 98+%; 99%
• Grade: indicator; PESTANAL®, analytical standard; purum; ReagentPlus®
• Linear Formula: O2NC6H4OH

DETAILS

MP Biomedicals - 02155893

(3-Nitrophenol) Yellow to yellow-brown crystals.

Sigma Aldrich - 163031

Packaging
10, 50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 34363

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

REFERENCES

• Has been used for the formation of active esters. These are more stable than the corresponding 4-nitrophenyl esters, but are sufficiently reactive for use in peptide synthesis: Synthesis, 465 (1979).
• Acid-base indicator: approx pH 6.6 - 8.6.