2-(4-formylphenoxy)acetic acid

• ChemBase ID: 24932
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(COc1ccc(C=O)cc1)O
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
• InChIKey: OYNIIKHNXNPSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)acetic acid
• IUPAC Traditional name: P-formylphenoxyacetic acid
• Synonyms: 4-Formylphenoxyacetic acid; (4-Formylphenoxy)acetic acid; 2-(4-formylphenoxy)acetic acid; 4-甲酰苯氧基乙酸; 4-甲酰基苯氧基乙酸

Database IDs

• CAS Number: 22042-71-3
• EC Number: 244-749-3
• MDL Number: MFCD00016613
• Beilstein Number: 779885
• PubChem SID: 24871371; 160988239
• PubChem CID: 89177

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1877992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2826853
• LogD (pH = 7.4): -2.4415042
• Log P: 1.0060602
• Molar Refractivity: 45.1898 cm^3
• Polarizability: 17.15814 Å^3
• Polar Surface Area: 63.6 Å^2

PROPERTIES

Physical Property

• Melting Point: 193-196 °C; 193-198°C
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95%; 98%
• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - 47743

Packaging
5 g in poly bottle