1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one

• ChemBase ID: 146444
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: CC(=O)c1cc(cc(c1O)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
• InChIKey: IUNBIQBAYUBIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone
• Synonyms: 5'-Chloro-2'-hydroxy-3'-nitroacetophenone; 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone; 5′-Chloro-2′-hydroxy-3′-nitroacetophenone; 5'-氯-2'-羟基-3'-硝基苯乙酮; 5′-氯-2′-羟基-3′-硝基苯乙酮

Database IDs

• CAS Number: 84942-40-5
• MDL Number: MFCD00191921
• PubChem SID: 24866033; 162240640
• PubChem CID: 688237

CALCULATED PROPERTIES

• Acid pKa: 5.9725213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.296898
• LogD (pH = 7.4): 1.091716
• Log P: 2.421357
• Molar Refractivity: 49.567 cm^3
• Polarizability: 18.59616 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.); 132-135°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H2(OH)(NO2)COCH3

DETAILS

Sigma Aldrich - 415774

Packaging
25 g in poly bottle
5 g in glass bottle