2-(2-nitrophenoxy)acetic acid

• ChemBase ID: 21736
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1c(OCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: TYHHDWAHJRRYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)acetic acid
• IUPAC Traditional name: O-nitrophenoxyacetic acid
• Synonyms: 2-Nitrophenoxyacetic acid; 2-(2-Nitrophenoxy)acetic acid; 2-硝基苯氧基乙酸

Database IDs

• CAS Number: 1878-87-1
• EC Number: 217-527-9
• MDL Number: MFCD00016993
• Beilstein Number: 2114909
• PubChem SID: 160985043; 24872862
• PubChem CID: 15883

CALCULATED PROPERTIES

• Acid pKa: 2.7032466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4901682
• LogD (pH = 7.4): -2.26735
• Log P: 1.2335421
• Molar Refractivity: 44.9263 cm^3
• Polarizability: 17.24529 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°C; 157-160 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: O2NC6H4OCH2CO2H