2-(2-formylphenoxy)acetic acid

• ChemBase ID: 122920
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(c(OCC(=O)O)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
• InChIKey: ANWMNLAAFDCKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formylphenoxy)acetic acid
• IUPAC Traditional name: 2-formylphenoxyacetic acid
• Synonyms: 2-Formylphenoxyacetic acid; 2-(2-formylphenoxy)acetic acid; 2-甲酰苯氧乙酸; 2-甲酰基苯氧基乙酸

Database IDs

• CAS Number: 6280-80-4
• EC Number: 228-480-9
• MDL Number: MFCD00003315
• Beilstein Number: 2096797
• PubChem SID: 24849206; 162217273
• PubChem CID: 46533

CALCULATED PROPERTIES

• Acid pKa: 3.2229729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2496253
• LogD (pH = 7.4): -2.435253
• Log P: 1.0060602
• Molar Refractivity: 45.1898 cm^3
• Polarizability: 17.160528 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129.5-132 °C(lit.); 131-134°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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: 97%; 98%
• Linear Formula: HCOC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 152153

Packaging
25 g in poly bottle