3-[4-(hydroxymethyl)phenoxy]propanoic acid

• ChemBase ID: 134498
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1cc(ccc1CO)OCCC(=O)O
• Canonical SMILES: OCc1ccc(cc1)OCCC(=O)O
• InChI: InChI=1S/C10H12O4/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4,11H,5-7H2,(H,12,13)
• InChIKey: WPWKJUVXEMKOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(hydroxymethyl)phenoxy]propanoic acid
• IUPAC Traditional name: 3-[4-(hydroxymethyl)phenoxy]propanoic acid
• Synonyms: 3-(4-Hydroxymethylphenoxy)propionic acid; 3-(4-羟甲基苯氧基)丙酸

Database IDs

• CAS Number: 101366-61-4
• MDL Number: MFCD00137851
• PubChem SID: 162228774; 24879184
• PubChem CID: 736304

CALCULATED PROPERTIES

• Acid pKa: 3.9765306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7688063
• LogD (pH = 7.4): -2.4091556
• Log P: 0.76322085
• Molar Refractivity: 50.1211 cm^3
• Polarizability: 19.538467 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - 55709

Other Notes
Handle used in solid phase peptide synthesis1
Packaging
1 g in poly tube