2-ethylbenzoic acid

• ChemBase ID: 77845
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: OC(=O)c1ccccc1CC
• Canonical SMILES: CCc1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: CGMMPMYKMDITEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzoic acid
• IUPAC Traditional name: 2-ethylbenzoic acid
• Synonyms: 2-Ethylbenzoic acid; o-ETHYLBENZOIC ACID; 2-Ethylbenzoic acid; 2-乙苯甲酸

Database IDs

• CAS Number: 28134-31-8; 612-19-1
• MDL Number: MFCD00045838
• PubChem SID: 24855331; 162042696
• PubChem CID: 34170

CALCULATED PROPERTIES

• Acid pKa: 3.9218917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0042171
• LogD (pH = 7.4): -0.6133248
• Log P: 2.5888188
• Molar Refractivity: 42.9564 cm^3
• Polarizability: 16.255754 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 66°C; 62-66 °C(lit.); 62-66°C
• Hydrophobicity(logP): 2.013

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%
• Linear Formula: C2H5C6H4CO2H

DETAILS

MP Biomedicals - 05224539

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253804

Packaging
5 g in glass bottle