2-[4-(hydroxymethyl)-3-methoxyphenoxy]acetic acid

• ChemBase ID: 152745
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: COc1cc(ccc1CO)OCC(=O)O
• Canonical SMILES: COc1cc(OCC(=O)O)ccc1CO
• InChI: InChI=1S/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)
• InChIKey: ZKDXHLFLKKWCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)-3-methoxyphenoxy]acetic acid
• IUPAC Traditional name: 4-(hydroxymethyl)-3-methoxyphenoxyacetic acid
• Synonyms: HMPA; 4-Hydroxymethyl-3-methoxyphenoxyacetic acid; 4-羟甲基-3-甲氧基苯氧基乙酸

Database IDs

• CAS Number: 83590-77-6
• MDL Number: MFCD00134896
• Beilstein Number: 5029802
• PubChem SID: 24879182; 162246888
• PubChem CID: 134310

CALCULATED PROPERTIES

• Acid pKa: 3.3406389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7756854
• LogD (pH = 7.4): -3.048634
• Log P: 0.36853683
• Molar Refractivity: 51.8849 cm^3
• Polarizability: 20.263391 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~95 °C (dec.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41-50
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C10H12O5

DETAILS

Sigma Aldrich - 55708

Other Notes
Linker used in solid-phase peptide synthesis1
Sales restrictions may apply
Packaging
5 g in poly bottle