3-chloro-4-ethoxybenzoic acid

• ChemBase ID: 151796
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: CCOc1ccc(cc1Cl)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: VGMJYTDQPWANJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxybenzoic acid
• IUPAC Traditional name: 3-chloro-4-ethoxybenzoic acid
• Synonyms: 3-Chloro-4-ethoxybenzoic acid; 3-chloro-4-ethoxybenzoic acid; 3-氯-4-乙氧基苯甲酸

Database IDs

• CAS Number: 213598-15-3
• MDL Number: MFCD02063066
• PubChem SID: 24880439; 162245942
• PubChem CID: 720989

CALCULATED PROPERTIES

• Acid pKa: 4.1990337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1144099
• LogD (pH = 7.4): -0.6001038
• Log P: 2.43401
• Molar Refractivity: 49.3308 cm^3
• Polarizability: 18.971516 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OC6H3ClCO2H

DETAILS

Sigma Aldrich - 568341

Packaging
1 g in glass bottle