2-(chloromethyl)-4-nitrophenol

• ChemBase ID: 37020
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1c(cc(c(c1)O)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
• InChIKey: PJNPZIYGODMAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-nitrophenol
• IUPAC Traditional name: 2-(chloromethyl)-4-nitrophenol
• Synonyms: 2-(Chloromethyl)-4-nitrophenol; 2-Hydroxy-5-nitrobenzyl Chloride; α-Chloro-4-nitro-o-cresol; 2-Chloromethyl-4-nitrophenol; 2-(Chloromethyl)-4-nitrophenol; α-氯-4-硝基邻甲酚; 2-氯甲基-4-硝基苯酚

Database IDs

• CAS Number: 2973-19-5
• EC Number: 221-012-4
• MDL Number: MFCD00007341
• PubChem SID: 24892790; 161000327
• PubChem CID: 76305

CALCULATED PROPERTIES

• Acid pKa: 6.737679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1726754
• LogD (pH = 7.4): 1.464191
• Log P: 2.1969068
• Molar Refractivity: 45.2305 cm^3
• Polarizability: 16.583467 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 128 °C (dec.)(lit.); 129-130°C; 129-130°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: SK5060000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: ClCH2C6H3(NO2)OH

DETAILS

Sigma Aldrich - C54902

Packaging
10 g in glass bottle