2-nitrobenzene-1,3,5-triol

• ChemBase ID: 79661
• Molecular Formular: C6H5NO5
• Molecular Mass: 171.1076
• Monoisotopic Mass: 171.01677227
• SMILES: [N+](=O)(c1c(cc(cc1O)O)O)[O-]
• Canonical SMILES: Oc1cc(O)cc(c1[N+](=O)[O-])O
• InChI: InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H
• InChIKey: QSVQZFVXAUGEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,3,5-triol
• IUPAC Traditional name: 2-nitrophloroglucinol
• Synonyms: 2-nitrobenzene-1,3,5-triol; 2-Nitrophloroglucinol; 1-Nitro-2,4,6-trihydroxybenzene; 2,4,6-Trihydroxynitrobenzene; 2-硝基间苯三酚

Database IDs

• CAS Number: 16600-92-3
• EC Number: 240-656-7
• MDL Number: MFCD00016996
• Beilstein Number: 1963331
• PubChem SID: 162044424; 24881003
• PubChem CID: 85509

CALCULATED PROPERTIES

• Acid pKa: 6.4224625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.95366937
• LogD (pH = 7.4): -0.15926982
• Log P: 1.002534
• Molar Refractivity: 38.3212 cm^3
• Polarizability: 14.240247 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191°C; 189-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H5NO5

DETAILS

Sigma Aldrich - 579629

Packaging
1 g in glass bottle