2-(benzyloxy)acetic acid

• ChemBase ID: 34828
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(O)COCc1ccccc1
• Canonical SMILES: OC(=O)COCc1ccccc1
• InChI: InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: GRZHHTYDZVRPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)acetic acid
• IUPAC Traditional name: (benzyloxy)acetic acid
• Synonyms: 2-(Benzyloxy)acetic acid; Benzyloxyacetic acid; (Benzyloxy)acetic acid; Benzyloxyacetic acid; 苄氧乙酸

Database IDs

• CAS Number: 30379-55-6
• MDL Number: MFCD00274211
• PubChem SID: 24867064; 160998135
• PubChem CID: 290301

CALCULATED PROPERTIES

• Acid pKa: 4.0128126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17017849
• LogD (pH = 7.4): -1.8246689
• Log P: 1.3270059
• Molar Refractivity: 43.7097 cm^3
• Polarizability: 17.065525 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C/0.6 mmHg(lit.); 137-139°C/0.6mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)
• Hydrophobicity(logP): 1.49

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Linear Formula: C6H5CH2OCH2CO2H

DETAILS

Sigma Aldrich - 432040

Other Notes
may contain chloroacetic acid
Packaging
1, 5 g in glass bottle