4-nitro(1,2,6-13C3)phenol

• ChemBase ID: 135868
• Molecular Formular: C6H5NO3
• Molecular Mass: 142.08676451
• Monoisotopic Mass: 142.03700754
• SMILES: c1[13cH][13c]([13cH]cc1[N+](=O)[O-])O
• Canonical SMILES: O[13c]1[13cH]cc(c[13cH]1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/i3+1,4+1,6+1
• InChIKey: BTJIUGUIPKRLHP-JYLXJXPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro(1,2,6-^1^3C₃)phenol
• IUPAC Traditional name: 4-nitro(1,2,6-^1^3C₃)phenol
• Synonyms: 4-Nitrophenol-1,2,6-13C3; p-Nitrophenol-13C3; 1-Hydroxy-4-nitrobenzene-13C3; 4-Hydroxy-1-nitrobenzene-13C3; 4-Hydroxynitrobenzene-13C3; NSC 1317-13C3; Niphen-13C3; p-Hydroxynitrobenzene-13C3; 4-Nitrophenol-1,2,6-13C3; 4-硝基苯酚-1,2,6-13C3

Database IDs

• CAS Number: 93628-02-5
• MDL Number: MFCD08702969
• PubChem SID: 162230139
• PubChem CID: 71309455

CALCULATED PROPERTIES

• Acid pKa: 7.0354104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5972804
• LogD (pH = 7.4): 1.0964775
• Log P: 1.6096647
• Molar Refractivity: 35.3636 cm^3
• Polarizability: 12.857846 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Flash Point: 169 °C; 336.2 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1663
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-33
• Safety Statements: 28
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H373
• GHS Precautionary statements: P280
• RID/ADR: UN 1663 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 80.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C3H5

DETAILS

Sigma Aldrich - 655686

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.

Toronto Research Chemicals - N496948

Labelled 4-Nitrophenol (N496945). Used in the manufacturing of pharmaceuticals, fungicides, dyes.