2-nitro(2H4)phenol

• ChemBase ID: 134988
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1ccc(c(c1)[N+](=O)[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-nitro(^2H₄)phenol
• IUPAC Traditional name: 2-nitro(^2H₄)phenol
• Synonyms: 2-Nitrophenol-3,4,5,6-d4; 2-硝基苯酚-3,4,5,6-d4

Database IDs

• CAS Number: 93951-78-1
• MDL Number: MFCD00142953
• PubChem SID: 24874812; 162229263
• PubChem CID: 12208889

CALCULATED PROPERTIES

• Acid pKa: 6.427523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5616366
• LogD (pH = 7.4): 0.62952983
• Log P: 1.6096647
• Molar Refractivity: 35.3636 cm^3
• Polarizability: 12.883523 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1663
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-52/53
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1663 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 143.06 by atom % calculation
• Empirical Formula (Hill Notation): C6D4HNO3

DETAILS

Sigma Aldrich - 616397

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.