4-nitro(2H4)phenol

• ChemBase ID: 149195
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1cc(ccc1[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
• InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro(^2H₄)phenol
• IUPAC Traditional name: 4-nitro(^2H₄)phenol
• Synonyms: 4-Nitrophenol-2,3,5,6-d4; 4-硝基苯酚-2,3,5,6-d4

Database IDs

• CAS Number: 93951-79-2
• MDL Number: MFCD00143352
• PubChem SID: 162243363; 24872668
• PubChem CID: 15554730

CALCULATED PROPERTIES

• Polarizability: 12.885537 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Flash Point: 169 °C; 336.2 °F
• Mass Shift: M+4

Safety Information

• UN Number: 1663
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 1663 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 143.06 by atom % calculation
• Linear Formula: O2NC6D4OH

DETAILS

Sigma Aldrich - 491608

Packaging
250 mg in glass bottle
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.