2-[4-(methoxymethyl)phenyl]acetic acid

• ChemBase ID: 78485
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(Cc1ccc(cc1)COC)O
• Canonical SMILES: COCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O3/c1-13-7-9-4-2-8(3-5-9)6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: UBICBXUVKYZJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methoxymethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(methoxymethyl)phenyl]acetic acid
• Synonyms: 4-(Methoxymethyl)phenylacetic acid; 4-(Methoxymethyl)phenylacetic acid; (4-甲氧基甲基苯基)乙酸

Database IDs

• CAS Number: 343880-24-0
• MDL Number: MFCD08060493
• PubChem SID: 162043252
• PubChem CID: 22988428

CALCULATED PROPERTIES

• Acid pKa: 4.382598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3391085
• LogD (pH = 7.4): -1.4145856
• Log P: 1.4867709
• Molar Refractivity: 48.9327 cm^3
• Polarizability: 18.896677 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%